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

C45H40F3N5O6 — CID 121362810

IUPACN-(4-hydroxyphenyl)-1-[6-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-[4-(trifluoromethoxy)phenyl]indole-3-carboxamide
SMILESCN1CCN(C[C@@H]2Cc3ccccc3CN2C(=O)c2cc3c(cc2-n2cc(C(=O)N(c4ccc(O)cc4)c4ccc(OC(F)(F)F)cc4)c4ccccc42)OCO3)CC1
InChIInChI=1S/C45H40F3N5O6/c1-49-18-20-50(21-19-49)26-33-22-29-6-2-3-7-30(29)25-51(33)43(55)37-23-41-42(58-28-57-41)24-40(37)52-27-38(36-8-4-5-9-39(36)52)44(56)53(31-10-14-34(54)15-11-31)32-12-16-35(17-13-32)59-45(46,47)48/h2-17,23-24,27,33,54H,18-22,25-26,28H2,1H3/t33-/m0/s1
InChIKeyAEZHQEWJXKHVOG-XIFFEERXSA-N
MW803.84 g/mol
LogP7.76
Rot. Bonds8

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

N-(4-hydroxyphenyl)-1-[6-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-[4-(trifluoromethoxy)phenyl]indole-3-carboxamide (PubChem CID 121362810) has the molecular formula C45H40F3N5O6 and a molecular weight of 803.84 g/mol. Its IUPAC name is N-(4-hydroxyphenyl)-1-[6-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-[4-(trifluoromethoxy)phenyl]indole-3-carboxamide.

Molecular Properties

Compound NameN-(4-hydroxyphenyl)-1-[6-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-[4-(trifluoromethoxy)phenyl]indole-3-carboxamide
PubChem CID121362810
Molecular FormulaC45H40F3N5O6
Molecular Weight803.84 g/mol
Exact Mass803.29
IUPAC NameN-(4-hydroxyphenyl)-1-[6-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-[4-(trifluoromethoxy)phenyl]indole-3-carboxamide
SMILESCN1CCN(C[C@@H]2Cc3ccccc3CN2C(=O)c2cc3c(cc2-n2cc(C(=O)N(c4ccc(O)cc4)c4ccc(OC(F)(F)F)cc4)c4ccccc42)OCO3)CC1
InChIInChI=1S/C45H40F3N5O6/c1-49-18-20-50(21-19-49)26-33-22-29-6-2-3-7-30(29)25-51(33)43(55)37-23-41-42(58-28-57-41)24-40(37)52-27-38(36-8-4-5-9-39(36)52)44(56)53(31-10-14-34(54)15-11-31)32-12-16-35(17-13-32)59-45(46,47)48/h2-17,23-24,27,33,54H,18-22,25-26,28H2,1H3/t33-/m0/s1
InChIKeyAEZHQEWJXKHVOG-XIFFEERXSA-N
XLogP7.76
TPSA99.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.84
LogP ≤ 57.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-(4-hydroxyphenyl)-1-[6-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-[4-(trifluoromethoxy)phenyl]indole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxyphenyl)-1-[6-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-[4-(trifluoromethoxy)phenyl]indole-3-carboxamide?
The IUPAC name of N-(4-hydroxyphenyl)-1-[6-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-[4-(trifluoromethoxy)phenyl]indole-3-carboxamide (CID 121362810) is N-(4-hydroxyphenyl)-1-[6-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-[4-(trifluoromethoxy)phenyl]indole-3-carboxamide.
What is the SMILES notation for N-(4-hydroxyphenyl)-1-[6-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-[4-(trifluoromethoxy)phenyl]indole-3-carboxamide?
The canonical SMILES for N-(4-hydroxyphenyl)-1-[6-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-[4-(trifluoromethoxy)phenyl]indole-3-carboxamide is CN1CCN(C[C@@H]2Cc3ccccc3CN2C(=O)c2cc3c(cc2-n2cc(C(=O)N(c4ccc(O)cc4)c4ccc(OC(F)(F)F)cc4)c4ccccc42)OCO3)CC1.
What is the InChIKey of N-(4-hydroxyphenyl)-1-[6-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-[4-(trifluoromethoxy)phenyl]indole-3-carboxamide?
The InChIKey is AEZHQEWJXKHVOG-XIFFEERXSA-N. The full InChI is InChI=1S/C45H40F3N5O6/c1-49-18-20-50(21-19-49)26-33-22-29-6-2-3-7-30(29)25-51(33)43(55)37-23-41-42(58-28-57-41)24-40(37)52-27-38(36-8-4-5-9-39(36)52)44(56)53(31-10-14-34(54)15-11-31)32-12-16-35(17-13-32)59-45(46,47)48/h2-17,23-24,27,33,54H,18-22,25-26,28H2,1H3/t33-/m0/s1.
What are the key properties of N-(4-hydroxyphenyl)-1-[6-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-[4-(trifluoromethoxy)phenyl]indole-3-carboxamide?
N-(4-hydroxyphenyl)-1-[6-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-[4-(trifluoromethoxy)phenyl]indole-3-carboxamide has a molecular weight of 803.84 g/mol, XLogP of 7.76, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxyphenyl)-1-[6-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-[4-(trifluoromethoxy)phenyl]indole-3-carboxamide is sourced from PubChem (CID 121362810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).