N-but-3-ynyl-3-chloro-N-[[4-[5-[2-[[(3-chloro-5-methoxyisoquinoline-1-carbonyl)-propylamino]methyl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]methyl]-5-methylisoquinoline-1-carboxamide

C48H39Cl2N9O4 — CID 143939458

About N-but-3-ynyl-3-chloro-N-[[4-[5-[2-[[(3-chloro-5-methoxyisoquinoline-1-carbonyl)-propylamino]methyl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]methyl]-5-methylisoquinoline-1-carboxamide

N-but-3-ynyl-3-chloro-N-[[4-[5-[2-[[(3-chloro-5-methoxyisoquinoline-1-carbonyl)-propylamino]methyl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]methyl]-5-methylisoquinoline-1-carboxamide (PubChem CID 143939458) has the molecular formula C48H39Cl2N9O4 and a molecular weight of 876.81 g/mol. Its IUPAC name is N-but-3-ynyl-3-chloro-N-[[4-[5-[2-[[(3-chloro-5-methoxyisoquinoline-1-carbonyl)-propylamino]methyl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]methyl]-5-methylisoquinoline-1-carboxamide.

Molecular Properties

• Compound Name: N-but-3-ynyl-3-chloro-N-[[4-[5-[2-[[(3-chloro-5-methoxyisoquinoline-1-carbonyl)-propylamino]methyl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]methyl]-5-methylisoquinoline-1-carboxamide
• PubChem CID: 143939458
• Molecular Formula: C48H39Cl2N9O4
• Molecular Weight: 876.81 g/mol
• Exact Mass: 875.25
• IUPAC Name: N-but-3-ynyl-3-chloro-N-[[4-[5-[2-[[(3-chloro-5-methoxyisoquinoline-1-carbonyl)-propylamino]methyl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]methyl]-5-methylisoquinoline-1-carboxamide
• SMILES: C#CCCN(Cc1nc2c(-c3ncc(-c4ccc5nc(CN(CCC)C(=O)c6nc(Cl)cc7c(OC)cccc67)[nH]c5c4)o3)cccc2[nH]1)C(=O)c1nc(Cl)cc2c(C)cccc12
• InChI: InChI=1S/C48H39Cl2N9O4/c1-5-7-20-59(48(61)44-29-12-8-11-27(3)32(29)22-39(49)55-44)26-42-53-35-15-9-14-31(43(35)57-42)46-51-24-38(63-46)28-17-18-34-36(21-28)54-41(52-34)25-58(19-6-2)47(60)45-30-13-10-16-37(62-4)33(30)23-40(50)56-45/h1,8-18,21-24H,6-7,19-20,25-26H2,2-4H3,(H,52,54)(H,53,57)
• InChIKey: QBFQGBLVGCNHIT-UHFFFAOYSA-N
• XLogP: 10.20
• TPSA: 159.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	876.81
LogP ≤ 5	10.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-but-3-ynyl-3-chloro-N-[[4-[5-[2-[[(3-chloro-5-methoxyisoquinoline-1-carbonyl)-propylamino]methyl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]methyl]-5-methylisoquinoline-1-carboxamide?

The IUPAC name of N-but-3-ynyl-3-chloro-N-[[4-[5-[2-[[(3-chloro-5-methoxyisoquinoline-1-carbonyl)-propylamino]methyl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]methyl]-5-methylisoquinoline-1-carboxamide (CID 143939458) is N-but-3-ynyl-3-chloro-N-[[4-[5-[2-[[(3-chloro-5-methoxyisoquinoline-1-carbonyl)-propylamino]methyl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]methyl]-5-methylisoquinoline-1-carboxamide.

What is the SMILES notation for N-but-3-ynyl-3-chloro-N-[[4-[5-[2-[[(3-chloro-5-methoxyisoquinoline-1-carbonyl)-propylamino]methyl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]methyl]-5-methylisoquinoline-1-carboxamide?

The canonical SMILES for N-but-3-ynyl-3-chloro-N-[[4-[5-[2-[[(3-chloro-5-methoxyisoquinoline-1-carbonyl)-propylamino]methyl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]methyl]-5-methylisoquinoline-1-carboxamide is C#CCCN(Cc1nc2c(-c3ncc(-c4ccc5nc(CN(CCC)C(=O)c6nc(Cl)cc7c(OC)cccc67)[nH]c5c4)o3)cccc2[nH]1)C(=O)c1nc(Cl)cc2c(C)cccc12.

What is the InChIKey of N-but-3-ynyl-3-chloro-N-[[4-[5-[2-[[(3-chloro-5-methoxyisoquinoline-1-carbonyl)-propylamino]methyl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]methyl]-5-methylisoquinoline-1-carboxamide?

The InChIKey is QBFQGBLVGCNHIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H39Cl2N9O4/c1-5-7-20-59(48(61)44-29-12-8-11-27(3)32(29)22-39(49)55-44)26-42-53-35-15-9-14-31(43(35)57-42)46-51-24-38(63-46)28-17-18-34-36(21-28)54-41(52-34)25-58(19-6-2)47(60)45-30-13-10-16-37(62-4)33(30)23-40(50)56-45/h1,8-18,21-24H,6-7,19-20,25-26H2,2-4H3,(H,52,54)(H,53,57).

What are the key properties of N-but-3-ynyl-3-chloro-N-[[4-[5-[2-[[(3-chloro-5-methoxyisoquinoline-1-carbonyl)-propylamino]methyl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]methyl]-5-methylisoquinoline-1-carboxamide?

N-but-3-ynyl-3-chloro-N-[[4-[5-[2-[[(3-chloro-5-methoxyisoquinoline-1-carbonyl)-propylamino]methyl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]methyl]-5-methylisoquinoline-1-carboxamide has a molecular weight of 876.81 g/mol, XLogP of 10.20, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-but-3-ynyl-3-chloro-N-[[4-[5-[2-[[(3-chloro-5-methoxyisoquinoline-1-carbonyl)-propylamino]methyl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]methyl]-5-methylisoquinoline-1-carboxamide is sourced from PubChem (CID 143939458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).