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-(3-phenoxyphenyl)indole-3-carboxamide

C50H45N5O6 — CID 121362773

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-(3-phenoxyphenyl)indole-3-carboxamide
SMILESCN1CCN(C[C@@H]2Cc3ccccc3CN2C(=O)c2cc3c(cc2-n2cc(C(=O)N(c4ccc(O)cc4)c4cccc(Oc5ccccc5)c4)c4ccccc42)OCO3)CC1
InChIInChI=1S/C50H45N5O6/c1-51-22-24-52(25-23-51)31-38-26-34-10-5-6-11-35(34)30-53(38)49(57)43-28-47-48(60-33-59-47)29-46(43)54-32-44(42-16-7-8-17-45(42)54)50(58)55(36-18-20-39(56)21-19-36)37-12-9-15-41(27-37)61-40-13-3-2-4-14-40/h2-21,27-29,32,38,56H,22-26,30-31,33H2,1H3/t38-/m0/s1
InChIKeyZZBCPCPICGBECB-LHEWISCISA-N
MW811.94 g/mol
LogP8.65
Rot. Bonds9

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-(3-phenoxyphenyl)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-(3-phenoxyphenyl)indole-3-carboxamide (PubChem CID 121362773) has the molecular formula C50H45N5O6 and a molecular weight of 811.94 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-(3-phenoxyphenyl)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-(3-phenoxyphenyl)indole-3-carboxamide
PubChem CID121362773
Molecular FormulaC50H45N5O6
Molecular Weight811.94 g/mol
Exact Mass811.34
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-(3-phenoxyphenyl)indole-3-carboxamide
SMILESCN1CCN(C[C@@H]2Cc3ccccc3CN2C(=O)c2cc3c(cc2-n2cc(C(=O)N(c4ccc(O)cc4)c4cccc(Oc5ccccc5)c4)c4ccccc42)OCO3)CC1
InChIInChI=1S/C50H45N5O6/c1-51-22-24-52(25-23-51)31-38-26-34-10-5-6-11-35(34)30-53(38)49(57)43-28-47-48(60-33-59-47)29-46(43)54-32-44(42-16-7-8-17-45(42)54)50(58)55(36-18-20-39(56)21-19-36)37-12-9-15-41(27-37)61-40-13-3-2-4-14-40/h2-21,27-29,32,38,56H,22-26,30-31,33H2,1H3/t38-/m0/s1
InChIKeyZZBCPCPICGBECB-LHEWISCISA-N
XLogP8.65
TPSA99.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.94
LogP ≤ 58.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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-(3-phenoxyphenyl)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-(3-phenoxyphenyl)indole-3-carboxamide (CID 121362773) 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-(3-phenoxyphenyl)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-(3-phenoxyphenyl)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-(3-phenoxyphenyl)indole-3-carboxamide is CN1CCN(C[C@@H]2Cc3ccccc3CN2C(=O)c2cc3c(cc2-n2cc(C(=O)N(c4ccc(O)cc4)c4cccc(Oc5ccccc5)c4)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-(3-phenoxyphenyl)indole-3-carboxamide?
The InChIKey is ZZBCPCPICGBECB-LHEWISCISA-N. The full InChI is InChI=1S/C50H45N5O6/c1-51-22-24-52(25-23-51)31-38-26-34-10-5-6-11-35(34)30-53(38)49(57)43-28-47-48(60-33-59-47)29-46(43)54-32-44(42-16-7-8-17-45(42)54)50(58)55(36-18-20-39(56)21-19-36)37-12-9-15-41(27-37)61-40-13-3-2-4-14-40/h2-21,27-29,32,38,56H,22-26,30-31,33H2,1H3/t38-/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-(3-phenoxyphenyl)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-(3-phenoxyphenyl)indole-3-carboxamide has a molecular weight of 811.94 g/mol, XLogP of 8.65, 9 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-(3-phenoxyphenyl)indole-3-carboxamide is sourced from PubChem (CID 121362773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).