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;hydrochloride

C46H44ClN7O4 — CID 121363014

IUPACN-(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;hydrochloride
SMILESCc1ccc(N(C(=O)c2cn(-c3cc4c(cc3C(=O)N3Cc5ccccc5C[C@H]3CN3CCN(C)CC3)OCO4)c3ccccc23)c2ccc3[nH]ncc3c2)cc1.Cl
InChIInChI=1S/C46H43N7O4.ClH/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);1H/t36-;/m0./s1
InChIKeyRTRBSYWMVYADHO-KGLWNCEWSA-N
MW794.36 g/mol
LogP7.76
Rot. Bonds7

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;hydrochloride

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;hydrochloride (PubChem CID 121363014) has the molecular formula C46H44ClN7O4 and a molecular weight of 794.36 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;hydrochloride.

Molecular Properties

Compound NameN-(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;hydrochloride
PubChem CID121363014
Molecular FormulaC46H44ClN7O4
Molecular Weight794.36 g/mol
Exact Mass793.31
IUPAC NameN-(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;hydrochloride
SMILESCc1ccc(N(C(=O)c2cn(-c3cc4c(cc3C(=O)N3Cc5ccccc5C[C@H]3CN3CCN(C)CC3)OCO4)c3ccccc23)c2ccc3[nH]ncc3c2)cc1.Cl
InChIInChI=1S/C46H43N7O4.ClH/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);1H/t36-;/m0./s1
InChIKeyRTRBSYWMVYADHO-KGLWNCEWSA-N
XLogP7.76
TPSA99.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.36
LogP ≤ 57.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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;hydrochloride with MolForge

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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;hydrochloride?
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;hydrochloride (CID 121363014) 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;hydrochloride.
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;hydrochloride?
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;hydrochloride is Cc1ccc(N(C(=O)c2cn(-c3cc4c(cc3C(=O)N3Cc5ccccc5C[C@H]3CN3CCN(C)CC3)OCO4)c3ccccc23)c2ccc3[nH]ncc3c2)cc1.Cl.
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;hydrochloride?
The InChIKey is RTRBSYWMVYADHO-KGLWNCEWSA-N. The full InChI is InChI=1S/C46H43N7O4.ClH/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);1H/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;hydrochloride?
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;hydrochloride has a molecular weight of 794.36 g/mol, XLogP of 7.76, 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;hydrochloride is sourced from PubChem (CID 121363014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).