5-bromoisoquinoline;tert-butyl 2-(isocyanomethyl)-4-[7-isoquinolin-5-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-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-[7-isoquinolin-5-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-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]-7-isoquinolin-5-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;prop-2-enoyl prop-2-enoate;sulfane

C132H170BrN31O12S4 — CID 158604407

About 5-bromoisoquinoline;tert-butyl 2-(isocyanomethyl)-4-[7-isoquinolin-5-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-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-[7-isoquinolin-5-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-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]-7-isoquinolin-5-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;prop-2-enoyl prop-2-enoate;sulfane

5-bromoisoquinoline;tert-butyl 2-(isocyanomethyl)-4-[7-isoquinolin-5-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-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-[7-isoquinolin-5-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-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]-7-isoquinolin-5-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;prop-2-enoyl prop-2-enoate;sulfane (PubChem CID 158604407) has the molecular formula C132H170BrN31O12S4 and a molecular weight of 2591.19 g/mol. Its IUPAC name is 5-bromoisoquinoline;tert-butyl 2-(isocyanomethyl)-4-[7-isoquinolin-5-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-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-[7-isoquinolin-5-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-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]-7-isoquinolin-5-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;prop-2-enoyl prop-2-enoate;sulfane.

Molecular Properties

• Compound Name: 5-bromoisoquinoline;tert-butyl 2-(isocyanomethyl)-4-[7-isoquinolin-5-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-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-[7-isoquinolin-5-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-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]-7-isoquinolin-5-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;prop-2-enoyl prop-2-enoate;sulfane
• PubChem CID: 158604407
• Molecular Formula: C132H170BrN31O12S4
• Molecular Weight: 2591.19 g/mol
• Exact Mass: 2588.17
• IUPAC Name: 5-bromoisoquinoline;tert-butyl 2-(isocyanomethyl)-4-[7-isoquinolin-5-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-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-[7-isoquinolin-5-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-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]-7-isoquinolin-5-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;prop-2-enoyl prop-2-enoate;sulfane
• SMILES: Brc1cccc2cnccc12.C=CC(=O)OC(=O)C=C.S.S.S.S.[C-]#[N+]CC1CCCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cnccc24)C3)C1.[C-]#[N+]CC1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cnccc24)C3)CCN1C(=O)C=C.[C-]#[N+]CC1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cnccc24)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.C6H6O3.4H2S/c1-33(2,3)44-32(42)41-17-16-40(20-25(41)19-34-4)30-27-12-15-39(29-10-6-8-23-18-35-13-11-26(23)29)21-28(27)36-31(37-30)43-22-24-9-7-14-38(24)5;1-4-29(40)39-16-15-38(19-24(39)18-32-2)30-26-11-14-37(28-9-5-7-22-17-33-12-10-25(22)28)20-27(26)34-31(35-30)41-21-23-8-6-13-36(23)3;1-30-16-21-6-4-14-36(18-21)28-25-11-15-35(27-9-3-7-22-17-31-12-10-24(22)27)19-26(25)32-29(33-28)37-20-23-8-5-13-34(23)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;10-9-3-1-2-7-6-11-5-4-8(7)9;1-3-5(7)9-6(8)4-2;;;;/h6,8,10-11,13,18,24-25H,7,9,12,14-17,19-22H2,1-3,5H3;4-5,7,9-10,12,17,23-24H,1,6,8,11,13-16,18-21H2,3H3;3,7,9-10,12,17,21,23H,4-6,8,11,13-16,18-20H2,2H3;17-18,26H,6-16H2,1-3,5H3;1-6H;3-4H,1-2H2;4*1H2/t24-,25?;23-,24?;21?,23-;17-,18?;;;;;;/m0000....../s1
• InChIKey: HWAPBXYCMZZVGI-BRZNHYDBSA-N
• XLogP: 17.60
• TPSA: 379.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 36
• Rotatable Bonds: 26
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2591.19
LogP ≤ 5	17.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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-bromoisoquinoline;tert-butyl 2-(isocyanomethyl)-4-[7-isoquinolin-5-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-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-[7-isoquinolin-5-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-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]-7-isoquinolin-5-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;prop-2-enoyl prop-2-enoate;sulfane?

The IUPAC name of 5-bromoisoquinoline;tert-butyl 2-(isocyanomethyl)-4-[7-isoquinolin-5-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-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-[7-isoquinolin-5-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-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]-7-isoquinolin-5-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;prop-2-enoyl prop-2-enoate;sulfane (CID 158604407) is 5-bromoisoquinoline;tert-butyl 2-(isocyanomethyl)-4-[7-isoquinolin-5-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-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-[7-isoquinolin-5-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-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]-7-isoquinolin-5-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;prop-2-enoyl prop-2-enoate;sulfane.

What is the SMILES notation for 5-bromoisoquinoline;tert-butyl 2-(isocyanomethyl)-4-[7-isoquinolin-5-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-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-[7-isoquinolin-5-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-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]-7-isoquinolin-5-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;prop-2-enoyl prop-2-enoate;sulfane?

The canonical SMILES for 5-bromoisoquinoline;tert-butyl 2-(isocyanomethyl)-4-[7-isoquinolin-5-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-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-[7-isoquinolin-5-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-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]-7-isoquinolin-5-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;prop-2-enoyl prop-2-enoate;sulfane is Brc1cccc2cnccc12.C=CC(=O)OC(=O)C=C.S.S.S.S.[C-]#[N+]CC1CCCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cnccc24)C3)C1.[C-]#[N+]CC1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cnccc24)C3)CCN1C(=O)C=C.[C-]#[N+]CC1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cnccc24)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-bromoisoquinoline;tert-butyl 2-(isocyanomethyl)-4-[7-isoquinolin-5-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-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-[7-isoquinolin-5-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-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]-7-isoquinolin-5-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;prop-2-enoyl prop-2-enoate;sulfane?

The InChIKey is HWAPBXYCMZZVGI-BRZNHYDBSA-N. The full InChI is InChI=1S/C33H42N8O3.C31H36N8O2.C29H35N7O.C24H37N7O3.C9H6BrN.C6H6O3.4H2S/c1-33(2,3)44-32(42)41-17-16-40(20-25(41)19-34-4)30-27-12-15-39(29-10-6-8-23-18-35-13-11-26(23)29)21-28(27)36-31(37-30)43-22-24-9-7-14-38(24)5;1-4-29(40)39-16-15-38(19-24(39)18-32-2)30-26-11-14-37(28-9-5-7-22-17-33-12-10-25(22)28)20-27(26)34-31(35-30)41-21-23-8-6-13-36(23)3;1-30-16-21-6-4-14-36(18-21)28-25-11-15-35(27-9-3-7-22-17-31-12-10-24(22)27)19-26(25)32-29(33-28)37-20-23-8-5-13-34(23)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;10-9-3-1-2-7-6-11-5-4-8(7)9;1-3-5(7)9-6(8)4-2;;;;/h6,8,10-11,13,18,24-25H,7,9,12,14-17,19-22H2,1-3,5H3;4-5,7,9-10,12,17,23-24H,1,6,8,11,13-16,18-21H2,3H3;3,7,9-10,12,17,21,23H,4-6,8,11,13-16,18-20H2,2H3;17-18,26H,6-16H2,1-3,5H3;1-6H;3-4H,1-2H2;4*1H2/t24-,25?;23-,24?;21?,23-;17-,18?;;;;;;/m0000....../s1.

What are the key properties of 5-bromoisoquinoline;tert-butyl 2-(isocyanomethyl)-4-[7-isoquinolin-5-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-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-[7-isoquinolin-5-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-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]-7-isoquinolin-5-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;prop-2-enoyl prop-2-enoate;sulfane?

5-bromoisoquinoline;tert-butyl 2-(isocyanomethyl)-4-[7-isoquinolin-5-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-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-[7-isoquinolin-5-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-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]-7-isoquinolin-5-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;prop-2-enoyl prop-2-enoate;sulfane has a molecular weight of 2591.19 g/mol, XLogP of 17.60, 26 rotatable bonds, 1 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromoisoquinoline;tert-butyl 2-(isocyanomethyl)-4-[7-isoquinolin-5-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-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-[7-isoquinolin-5-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-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]-7-isoquinolin-5-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;prop-2-enoyl prop-2-enoate;sulfane is sourced from PubChem (CID 158604407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).