1-bromoisoquinoline;tert-butyl 2-(isocyanomethyl)-4-[7-isoquinolin-1-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-1-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-1-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 158407840

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

1-bromoisoquinoline;tert-butyl 2-(isocyanomethyl)-4-[7-isoquinolin-1-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-1-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-1-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 158407840) has the molecular formula C132H170BrN31O12S4 and a molecular weight of 2591.19 g/mol. Its IUPAC name is 1-bromoisoquinoline;tert-butyl 2-(isocyanomethyl)-4-[7-isoquinolin-1-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-1-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-1-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: 1-bromoisoquinoline;tert-butyl 2-(isocyanomethyl)-4-[7-isoquinolin-1-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-1-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-1-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: 158407840
• Molecular Formula: C132H170BrN31O12S4
• Molecular Weight: 2591.19 g/mol
• Exact Mass: 2588.17
• IUPAC Name: 1-bromoisoquinoline;tert-butyl 2-(isocyanomethyl)-4-[7-isoquinolin-1-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-1-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-1-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: Brc1nccc2ccccc12.C=CC(=O)OC(=O)C=C.S.S.S.S.[C-]#[N+]CC1CCCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2nccc4ccccc24)C3)C1.[C-]#[N+]CC1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2nccc4ccccc24)C3)CCN1C(=O)C=C.[C-]#[N+]CC1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2nccc4ccccc24)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)41-18-17-40(20-25(41)19-34-4)30-27-13-16-39(29-26-11-7-6-9-23(26)12-14-35-29)21-28(27)36-31(37-30)43-22-24-10-8-15-38(24)5;1-4-28(40)39-17-16-38(19-24(39)18-32-2)30-26-12-15-37(29-25-10-6-5-8-22(25)11-13-33-29)20-27(26)34-31(35-30)41-21-23-9-7-14-36(23)3;1-30-17-21-7-5-15-35(18-21)28-25-12-16-36(27-24-10-4-3-8-22(24)11-13-31-27)19-26(25)32-29(33-28)37-20-23-9-6-14-34(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;10-9-8-4-2-1-3-7(8)5-6-11-9;1-3-5(7)9-6(8)4-2;;;;/h6-7,9,11-12,14,24-25H,8,10,13,15-22H2,1-3,5H3;4-6,8,10-11,13,23-24H,1,7,9,12,14-21H2,3H3;3-4,8,10-11,13,21,23H,5-7,9,12,14-20H2,2H3;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: GYXQNYPSJQFMEP-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': '2-halo_pyridine', '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 1-bromoisoquinoline;tert-butyl 2-(isocyanomethyl)-4-[7-isoquinolin-1-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-1-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-1-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 1-bromoisoquinoline;tert-butyl 2-(isocyanomethyl)-4-[7-isoquinolin-1-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-1-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-1-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 158407840) is 1-bromoisoquinoline;tert-butyl 2-(isocyanomethyl)-4-[7-isoquinolin-1-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-1-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-1-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 1-bromoisoquinoline;tert-butyl 2-(isocyanomethyl)-4-[7-isoquinolin-1-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-1-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-1-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 1-bromoisoquinoline;tert-butyl 2-(isocyanomethyl)-4-[7-isoquinolin-1-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-1-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-1-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 Brc1nccc2ccccc12.C=CC(=O)OC(=O)C=C.S.S.S.S.[C-]#[N+]CC1CCCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2nccc4ccccc24)C3)C1.[C-]#[N+]CC1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2nccc4ccccc24)C3)CCN1C(=O)C=C.[C-]#[N+]CC1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2nccc4ccccc24)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 1-bromoisoquinoline;tert-butyl 2-(isocyanomethyl)-4-[7-isoquinolin-1-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-1-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-1-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 GYXQNYPSJQFMEP-BRZNHYDBSA-N. The full InChI is InChI=1S/C33H42N8O3.C31H36N8O2.C29H35N7O.C24H37N7O3.C9H6BrN.C6H6O3.4H2S/c1-33(2,3)44-32(42)41-18-17-40(20-25(41)19-34-4)30-27-13-16-39(29-26-11-7-6-9-23(26)12-14-35-29)21-28(27)36-31(37-30)43-22-24-10-8-15-38(24)5;1-4-28(40)39-17-16-38(19-24(39)18-32-2)30-26-12-15-37(29-25-10-6-5-8-22(25)11-13-33-29)20-27(26)34-31(35-30)41-21-23-9-7-14-36(23)3;1-30-17-21-7-5-15-35(18-21)28-25-12-16-36(27-24-10-4-3-8-22(24)11-13-31-27)19-26(25)32-29(33-28)37-20-23-9-6-14-34(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;10-9-8-4-2-1-3-7(8)5-6-11-9;1-3-5(7)9-6(8)4-2;;;;/h6-7,9,11-12,14,24-25H,8,10,13,15-22H2,1-3,5H3;4-6,8,10-11,13,23-24H,1,7,9,12,14-21H2,3H3;3-4,8,10-11,13,21,23H,5-7,9,12,14-20H2,2H3;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 1-bromoisoquinoline;tert-butyl 2-(isocyanomethyl)-4-[7-isoquinolin-1-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-1-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-1-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;prop-2-enoyl prop-2-enoate;sulfane?

1-bromoisoquinoline;tert-butyl 2-(isocyanomethyl)-4-[7-isoquinolin-1-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-1-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-1-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 1-bromoisoquinoline;tert-butyl 2-(isocyanomethyl)-4-[7-isoquinolin-1-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-1-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-1-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 158407840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).