1-bromoisoquinoline;tert-butyl 2-(isocyanomethyl)-4-[7-isoquinolin-1-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridin-4-yl]piperazine-1-carboxylate;tert-butyl 2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydro-1,7-naphthyridin-4-yl]piperazine-1-carboxylate;1-[2-(isocyanomethyl)-4-[7-isoquinolin-1-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridin-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-1,7-naphthyridine;prop-2-enoyl prop-2-enoate;sulfane

C136H174BrN27O12S4 — CID 158244690

About 1-bromoisoquinoline;tert-butyl 2-(isocyanomethyl)-4-[7-isoquinolin-1-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridin-4-yl]piperazine-1-carboxylate;tert-butyl 2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydro-1,7-naphthyridin-4-yl]piperazine-1-carboxylate;1-[2-(isocyanomethyl)-4-[7-isoquinolin-1-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridin-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-1,7-naphthyridine;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-1,7-naphthyridin-4-yl]piperazine-1-carboxylate;tert-butyl 2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydro-1,7-naphthyridin-4-yl]piperazine-1-carboxylate;1-[2-(isocyanomethyl)-4-[7-isoquinolin-1-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridin-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-1,7-naphthyridine;prop-2-enoyl prop-2-enoate;sulfane (PubChem CID 158244690) has the molecular formula C136H174BrN27O12S4 and a molecular weight of 2587.24 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-1,7-naphthyridin-4-yl]piperazine-1-carboxylate;tert-butyl 2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydro-1,7-naphthyridin-4-yl]piperazine-1-carboxylate;1-[2-(isocyanomethyl)-4-[7-isoquinolin-1-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridin-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-1,7-naphthyridine;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-1,7-naphthyridin-4-yl]piperazine-1-carboxylate;tert-butyl 2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydro-1,7-naphthyridin-4-yl]piperazine-1-carboxylate;1-[2-(isocyanomethyl)-4-[7-isoquinolin-1-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridin-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-1,7-naphthyridine;prop-2-enoyl prop-2-enoate;sulfane
• PubChem CID: 158244690
• Molecular Formula: C136H174BrN27O12S4
• Molecular Weight: 2587.24 g/mol
• Exact Mass: 2584.19
• IUPAC Name: 1-bromoisoquinoline;tert-butyl 2-(isocyanomethyl)-4-[7-isoquinolin-1-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridin-4-yl]piperazine-1-carboxylate;tert-butyl 2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydro-1,7-naphthyridin-4-yl]piperazine-1-carboxylate;1-[2-(isocyanomethyl)-4-[7-isoquinolin-1-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridin-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-1,7-naphthyridine;prop-2-enoyl prop-2-enoate;sulfane
• SMILES: Brc1nccc2ccccc12.C=CC(=O)OC(=O)C=C.S.S.S.S.[C-]#[N+]CC1CCCN(c2cc(OC[C@@H]3CCCN3C)nc3c2CCN(c2nccc4ccccc24)C3)C1.[C-]#[N+]CC1CN(c2cc(OC[C@@H]3CCCN3C)nc3c2CCN(c2nccc4ccccc24)C3)CCN1C(=O)C=C.[C-]#[N+]CC1CN(c2cc(OC[C@@H]3CCCN3C)nc3c2CCN(c2nccc4ccccc24)C3)CCN1C(=O)OC(C)(C)C.[C-]#[N+]CC1CN(c2cc(OC[C@@H]3CCCN3C)nc3c2CCNC3)CCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C34H43N7O3.C32H37N7O2.C30H36N6O.C25H38N6O3.C9H6BrN.C6H6O3.4H2S/c1-34(2,3)44-33(42)41-18-17-39(21-26(41)20-35-4)30-19-31(43-23-25-10-8-15-38(25)5)37-29-22-40(16-13-28(29)30)32-27-11-7-6-9-24(27)12-14-36-32;1-4-31(40)39-17-16-37(20-25(39)19-33-2)29-18-30(41-22-24-9-7-14-36(24)3)35-28-21-38(15-12-27(28)29)32-26-10-6-5-8-23(26)11-13-34-32;1-31-18-22-7-5-15-35(19-22)28-17-29(37-21-24-9-6-14-34(24)2)33-27-20-36(16-12-26(27)28)30-25-10-4-3-8-23(25)11-13-32-30;1-25(2,3)34-24(32)31-12-11-30(16-19(31)14-26-4)22-13-23(28-21-15-27-9-8-20(21)22)33-17-18-7-6-10-29(18)5;10-9-8-4-2-1-3-7(8)5-6-11-9;1-3-5(7)9-6(8)4-2;;;;/h6-7,9,11-12,14,19,25-26H,8,10,13,15-18,20-23H2,1-3,5H3;4-6,8,10-11,13,18,24-25H,1,7,9,12,14-17,19-22H2,3H3;3-4,8,10-11,13,17,22,24H,5-7,9,12,14-16,18-21H2,2H3;13,18-19,27H,6-12,14-17H2,1-3,5H3;1-6H;3-4H,1-2H2;4*1H2/t25-,26?;24-,25?;22?,24-;18-,19?;;;;;;/m0000....../s1
• InChIKey: GFYYTGDLZDXDCN-HOMZCIKHSA-N
• XLogP: 20.02
• TPSA: 327.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 32
• Rotatable Bonds: 26
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2587.24
LogP ≤ 5	20.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	32

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-1,7-naphthyridin-4-yl]piperazine-1-carboxylate;tert-butyl 2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydro-1,7-naphthyridin-4-yl]piperazine-1-carboxylate;1-[2-(isocyanomethyl)-4-[7-isoquinolin-1-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridin-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-1,7-naphthyridine;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-1,7-naphthyridin-4-yl]piperazine-1-carboxylate;tert-butyl 2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydro-1,7-naphthyridin-4-yl]piperazine-1-carboxylate;1-[2-(isocyanomethyl)-4-[7-isoquinolin-1-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridin-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-1,7-naphthyridine;prop-2-enoyl prop-2-enoate;sulfane (CID 158244690) is 1-bromoisoquinoline;tert-butyl 2-(isocyanomethyl)-4-[7-isoquinolin-1-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridin-4-yl]piperazine-1-carboxylate;tert-butyl 2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydro-1,7-naphthyridin-4-yl]piperazine-1-carboxylate;1-[2-(isocyanomethyl)-4-[7-isoquinolin-1-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridin-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-1,7-naphthyridine;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-1,7-naphthyridin-4-yl]piperazine-1-carboxylate;tert-butyl 2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydro-1,7-naphthyridin-4-yl]piperazine-1-carboxylate;1-[2-(isocyanomethyl)-4-[7-isoquinolin-1-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridin-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-1,7-naphthyridine;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-1,7-naphthyridin-4-yl]piperazine-1-carboxylate;tert-butyl 2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydro-1,7-naphthyridin-4-yl]piperazine-1-carboxylate;1-[2-(isocyanomethyl)-4-[7-isoquinolin-1-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridin-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-1,7-naphthyridine;prop-2-enoyl prop-2-enoate;sulfane is Brc1nccc2ccccc12.C=CC(=O)OC(=O)C=C.S.S.S.S.[C-]#[N+]CC1CCCN(c2cc(OC[C@@H]3CCCN3C)nc3c2CCN(c2nccc4ccccc24)C3)C1.[C-]#[N+]CC1CN(c2cc(OC[C@@H]3CCCN3C)nc3c2CCN(c2nccc4ccccc24)C3)CCN1C(=O)C=C.[C-]#[N+]CC1CN(c2cc(OC[C@@H]3CCCN3C)nc3c2CCN(c2nccc4ccccc24)C3)CCN1C(=O)OC(C)(C)C.[C-]#[N+]CC1CN(c2cc(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-1,7-naphthyridin-4-yl]piperazine-1-carboxylate;tert-butyl 2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydro-1,7-naphthyridin-4-yl]piperazine-1-carboxylate;1-[2-(isocyanomethyl)-4-[7-isoquinolin-1-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridin-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-1,7-naphthyridine;prop-2-enoyl prop-2-enoate;sulfane?

The InChIKey is GFYYTGDLZDXDCN-HOMZCIKHSA-N. The full InChI is InChI=1S/C34H43N7O3.C32H37N7O2.C30H36N6O.C25H38N6O3.C9H6BrN.C6H6O3.4H2S/c1-34(2,3)44-33(42)41-18-17-39(21-26(41)20-35-4)30-19-31(43-23-25-10-8-15-38(25)5)37-29-22-40(16-13-28(29)30)32-27-11-7-6-9-24(27)12-14-36-32;1-4-31(40)39-17-16-37(20-25(39)19-33-2)29-18-30(41-22-24-9-7-14-36(24)3)35-28-21-38(15-12-27(28)29)32-26-10-6-5-8-23(26)11-13-34-32;1-31-18-22-7-5-15-35(19-22)28-17-29(37-21-24-9-6-14-34(24)2)33-27-20-36(16-12-26(27)28)30-25-10-4-3-8-23(25)11-13-32-30;1-25(2,3)34-24(32)31-12-11-30(16-19(31)14-26-4)22-13-23(28-21-15-27-9-8-20(21)22)33-17-18-7-6-10-29(18)5;10-9-8-4-2-1-3-7(8)5-6-11-9;1-3-5(7)9-6(8)4-2;;;;/h6-7,9,11-12,14,19,25-26H,8,10,13,15-18,20-23H2,1-3,5H3;4-6,8,10-11,13,18,24-25H,1,7,9,12,14-17,19-22H2,3H3;3-4,8,10-11,13,17,22,24H,5-7,9,12,14-16,18-21H2,2H3;13,18-19,27H,6-12,14-17H2,1-3,5H3;1-6H;3-4H,1-2H2;4*1H2/t25-,26?;24-,25?;22?,24-;18-,19?;;;;;;/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-1,7-naphthyridin-4-yl]piperazine-1-carboxylate;tert-butyl 2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydro-1,7-naphthyridin-4-yl]piperazine-1-carboxylate;1-[2-(isocyanomethyl)-4-[7-isoquinolin-1-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridin-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-1,7-naphthyridine;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-1,7-naphthyridin-4-yl]piperazine-1-carboxylate;tert-butyl 2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydro-1,7-naphthyridin-4-yl]piperazine-1-carboxylate;1-[2-(isocyanomethyl)-4-[7-isoquinolin-1-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridin-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-1,7-naphthyridine;prop-2-enoyl prop-2-enoate;sulfane has a molecular weight of 2587.24 g/mol, XLogP of 20.02, 26 rotatable bonds, 1 hydrogen bond donors, and 32 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-1,7-naphthyridin-4-yl]piperazine-1-carboxylate;tert-butyl 2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydro-1,7-naphthyridin-4-yl]piperazine-1-carboxylate;1-[2-(isocyanomethyl)-4-[7-isoquinolin-1-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-1,7-naphthyridin-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-1,7-naphthyridine;prop-2-enoyl prop-2-enoate;sulfane is sourced from PubChem (CID 158244690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).