5-bromoquinoline;tert-butyl 2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-quinolin-5-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-[2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-quinolin-5-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-quinolin-5-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;prop-2-enoyl prop-2-enoate;sulfane;2,2,2-trifluoroacetaldehyde

C134H171BrF3N31O13S4 — CID 159630418

About 5-bromoquinoline;tert-butyl 2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-quinolin-5-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-[2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-quinolin-5-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-quinolin-5-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;prop-2-enoyl prop-2-enoate;sulfane;2,2,2-trifluoroacetaldehyde

5-bromoquinoline;tert-butyl 2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-quinolin-5-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-[2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-quinolin-5-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-quinolin-5-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;prop-2-enoyl prop-2-enoate;sulfane;2,2,2-trifluoroacetaldehyde (PubChem CID 159630418) has the molecular formula C134H171BrF3N31O13S4 and a molecular weight of 2689.21 g/mol. Its IUPAC name is 5-bromoquinoline;tert-butyl 2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-quinolin-5-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-[2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-quinolin-5-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-quinolin-5-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;prop-2-enoyl prop-2-enoate;sulfane;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: 5-bromoquinoline;tert-butyl 2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-quinolin-5-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-[2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-quinolin-5-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-quinolin-5-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;prop-2-enoyl prop-2-enoate;sulfane;2,2,2-trifluoroacetaldehyde
• PubChem CID: 159630418
• Molecular Formula: C134H171BrF3N31O13S4
• Molecular Weight: 2689.21 g/mol
• Exact Mass: 2686.17
• IUPAC Name: 5-bromoquinoline;tert-butyl 2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-quinolin-5-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-[2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-quinolin-5-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-quinolin-5-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;prop-2-enoyl prop-2-enoate;sulfane;2,2,2-trifluoroacetaldehyde
• SMILES: Brc1cccc2ncccc12.C=CC(=O)OC(=O)C=C.O=CC(F)(F)F.S.S.S.S.[C-]#[N+]CC1CCCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4ncccc24)C3)C1.[C-]#[N+]CC1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4ncccc24)C3)CCN1C(=O)C=C.[C-]#[N+]CC1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4ncccc24)C3)CCN1C(=O)OC(C)(C)C.[C-]#[N+]CC1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCNC3)CCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C33H42N8O3.C31H36N8O2.C29H35N7O.C24H37N7O3.C9H6BrN.C6H6O3.C2HF3O.4H2S/c1-33(2,3)44-32(42)41-18-17-40(20-24(41)19-34-4)30-26-13-16-39(29-12-6-11-27-25(29)10-7-14-35-27)21-28(26)36-31(37-30)43-22-23-9-8-15-38(23)5;1-4-29(40)39-17-16-38(19-23(39)18-32-2)30-25-12-15-37(28-11-5-10-26-24(28)9-6-13-33-26)20-27(25)34-31(35-30)41-21-22-8-7-14-36(22)3;1-30-17-21-7-5-15-36(18-21)28-24-12-16-35(27-11-3-10-25-23(27)9-4-13-31-25)19-26(24)32-29(33-28)37-20-22-8-6-14-34(22)2;1-24(2,3)34-23(32)31-12-11-30(15-18(31)13-25-4)21-19-8-9-26-14-20(19)27-22(28-21)33-16-17-7-6-10-29(17)5;10-8-4-1-5-9-7(8)3-2-6-11-9;1-3-5(7)9-6(8)4-2;3-2(4,5)1-6;;;;/h6-7,10-12,14,23-24H,8-9,13,15-22H2,1-3,5H3;4-6,9-11,13,22-23H,1,7-8,12,14-21H2,3H3;3-4,9-11,13,21-22H,5-8,12,14-20H2,2H3;17-18,26H,6-16H2,1-3,5H3;1-6H;3-4H,1-2H2;1H;4*1H2/t23-,24?;22-,23?;21?,22-;17-,18?;;;;;;;/m0000......./s1
• InChIKey: MPAXTIKEOHTXIU-TWXPBTQVSA-N
• XLogP: 18.35
• TPSA: 396.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 37
• Rotatable Bonds: 26
• Heavy Atoms: 186
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2689.21
LogP ≤ 5	18.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-bromoquinoline;tert-butyl 2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-quinolin-5-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-[2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-quinolin-5-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-quinolin-5-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;prop-2-enoyl prop-2-enoate;sulfane;2,2,2-trifluoroacetaldehyde?

The IUPAC name of 5-bromoquinoline;tert-butyl 2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-quinolin-5-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-[2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-quinolin-5-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-quinolin-5-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;prop-2-enoyl prop-2-enoate;sulfane;2,2,2-trifluoroacetaldehyde (CID 159630418) is 5-bromoquinoline;tert-butyl 2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-quinolin-5-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-[2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-quinolin-5-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-quinolin-5-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;prop-2-enoyl prop-2-enoate;sulfane;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for 5-bromoquinoline;tert-butyl 2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-quinolin-5-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-[2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-quinolin-5-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-quinolin-5-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;prop-2-enoyl prop-2-enoate;sulfane;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for 5-bromoquinoline;tert-butyl 2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-quinolin-5-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-[2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-quinolin-5-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-quinolin-5-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;prop-2-enoyl prop-2-enoate;sulfane;2,2,2-trifluoroacetaldehyde is Brc1cccc2ncccc12.C=CC(=O)OC(=O)C=C.O=CC(F)(F)F.S.S.S.S.[C-]#[N+]CC1CCCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4ncccc24)C3)C1.[C-]#[N+]CC1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4ncccc24)C3)CCN1C(=O)C=C.[C-]#[N+]CC1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4ncccc24)C3)CCN1C(=O)OC(C)(C)C.[C-]#[N+]CC1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCNC3)CCN1C(=O)OC(C)(C)C.

What is the InChIKey of 5-bromoquinoline;tert-butyl 2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-quinolin-5-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-[2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-quinolin-5-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-quinolin-5-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;prop-2-enoyl prop-2-enoate;sulfane;2,2,2-trifluoroacetaldehyde?

The InChIKey is MPAXTIKEOHTXIU-TWXPBTQVSA-N. The full InChI is InChI=1S/C33H42N8O3.C31H36N8O2.C29H35N7O.C24H37N7O3.C9H6BrN.C6H6O3.C2HF3O.4H2S/c1-33(2,3)44-32(42)41-18-17-40(20-24(41)19-34-4)30-26-13-16-39(29-12-6-11-27-25(29)10-7-14-35-27)21-28(26)36-31(37-30)43-22-23-9-8-15-38(23)5;1-4-29(40)39-17-16-38(19-23(39)18-32-2)30-25-12-15-37(28-11-5-10-26-24(28)9-6-13-33-26)20-27(25)34-31(35-30)41-21-22-8-7-14-36(22)3;1-30-17-21-7-5-15-36(18-21)28-24-12-16-35(27-11-3-10-25-23(27)9-4-13-31-25)19-26(24)32-29(33-28)37-20-22-8-6-14-34(22)2;1-24(2,3)34-23(32)31-12-11-30(15-18(31)13-25-4)21-19-8-9-26-14-20(19)27-22(28-21)33-16-17-7-6-10-29(17)5;10-8-4-1-5-9-7(8)3-2-6-11-9;1-3-5(7)9-6(8)4-2;3-2(4,5)1-6;;;;/h6-7,10-12,14,23-24H,8-9,13,15-22H2,1-3,5H3;4-6,9-11,13,22-23H,1,7-8,12,14-21H2,3H3;3-4,9-11,13,21-22H,5-8,12,14-20H2,2H3;17-18,26H,6-16H2,1-3,5H3;1-6H;3-4H,1-2H2;1H;4*1H2/t23-,24?;22-,23?;21?,22-;17-,18?;;;;;;;/m0000......./s1.

What are the key properties of 5-bromoquinoline;tert-butyl 2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-quinolin-5-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-[2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-quinolin-5-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-quinolin-5-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;prop-2-enoyl prop-2-enoate;sulfane;2,2,2-trifluoroacetaldehyde?

5-bromoquinoline;tert-butyl 2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-quinolin-5-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-[2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-quinolin-5-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-quinolin-5-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;prop-2-enoyl prop-2-enoate;sulfane;2,2,2-trifluoroacetaldehyde has a molecular weight of 2689.21 g/mol, XLogP of 18.35, 26 rotatable bonds, 1 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromoquinoline;tert-butyl 2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-quinolin-5-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-[2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-quinolin-5-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-quinolin-5-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;prop-2-enoyl prop-2-enoate;sulfane;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 159630418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).