N-(1H-indazol-5-yl)-N-(4-methylphenyl)-1-[6-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]indole-3-carboxamide

C₄₆H₄₃N₇O₄ — CID 121363015

About N-(1H-indazol-5-yl)-N-(4-methylphenyl)-1-[6-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]indole-3-carboxamide

N-(1H-indazol-5-yl)-N-(4-methylphenyl)-1-[6-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]indole-3-carboxamide (PubChem CID 121363015) has the molecular formula C₄₆H₄₃N₇O₄ and a molecular weight of 757.90 g/mol. Its IUPAC name is N-(1H-indazol-5-yl)-N-(4-methylphenyl)-1-[6-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]indole-3-carboxamide.

Molecular Properties

• Compound Name: N-(1H-indazol-5-yl)-N-(4-methylphenyl)-1-[6-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]indole-3-carboxamide
• PubChem CID: 121363015
• Molecular Formula: C₄₆H₄₃N₇O₄
• Molecular Weight: 757.90 g/mol
• Exact Mass: 757.34
• IUPAC Name: N-(1H-indazol-5-yl)-N-(4-methylphenyl)-1-[6-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]indole-3-carboxamide
• SMILES: Cc1ccc(N(C(=O)c2cn(-c3cc4c(cc3C(=O)N3Cc5ccccc5C[C@H]3CN3CCN(C)CC3)OCO4)c3ccccc23)c2ccc3[nH]ncc3c2)cc1
• InChI: InChI=1S/C46H43N7O4/c1-30-11-13-34(14-12-30)53(35-15-16-40-33(22-35)25-47-48-40)46(55)39-28-52(41-10-6-5-9-37(39)41)42-24-44-43(56-29-57-44)23-38(42)45(54)51-26-32-8-4-3-7-31(32)21-36(51)27-50-19-17-49(2)18-20-50/h3-16,22-25,28,36H,17-21,26-27,29H2,1-2H3,(H,47,48)/t36-/m0/s1
• InChIKey: VSIWIXLNMCYFIH-BHVANESWSA-N
• XLogP: 7.34
• TPSA: 99.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.90
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(1H-indazol-5-yl)-N-(4-methylphenyl)-1-[6-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]indole-3-carboxamide?

The IUPAC name of N-(1H-indazol-5-yl)-N-(4-methylphenyl)-1-[6-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]indole-3-carboxamide (CID 121363015) is N-(1H-indazol-5-yl)-N-(4-methylphenyl)-1-[6-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]indole-3-carboxamide.

What is the SMILES notation for N-(1H-indazol-5-yl)-N-(4-methylphenyl)-1-[6-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]indole-3-carboxamide?

The canonical SMILES for N-(1H-indazol-5-yl)-N-(4-methylphenyl)-1-[6-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]indole-3-carboxamide is Cc1ccc(N(C(=O)c2cn(-c3cc4c(cc3C(=O)N3Cc5ccccc5C[C@H]3CN3CCN(C)CC3)OCO4)c3ccccc23)c2ccc3[nH]ncc3c2)cc1.

What is the InChIKey of N-(1H-indazol-5-yl)-N-(4-methylphenyl)-1-[6-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]indole-3-carboxamide?

The InChIKey is VSIWIXLNMCYFIH-BHVANESWSA-N. The full InChI is InChI=1S/C46H43N7O4/c1-30-11-13-34(14-12-30)53(35-15-16-40-33(22-35)25-47-48-40)46(55)39-28-52(41-10-6-5-9-37(39)41)42-24-44-43(56-29-57-44)23-38(42)45(54)51-26-32-8-4-3-7-31(32)21-36(51)27-50-19-17-49(2)18-20-50/h3-16,22-25,28,36H,17-21,26-27,29H2,1-2H3,(H,47,48)/t36-/m0/s1.

What are the key properties of N-(1H-indazol-5-yl)-N-(4-methylphenyl)-1-[6-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]indole-3-carboxamide?

N-(1H-indazol-5-yl)-N-(4-methylphenyl)-1-[6-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]indole-3-carboxamide has a molecular weight of 757.90 g/mol, XLogP of 7.34, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1H-indazol-5-yl)-N-(4-methylphenyl)-1-[6-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]indole-3-carboxamide is sourced from PubChem (CID 121363015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 121363015 — identifiers, structure, computed properties (public domain)

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