1-[4-hydroxy-5-methoxy-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(1H-indol-5-yl)-N-phenylindole-3-carboxamide

C46H44N6O4 — CID 121363049

IUPAC1-[4-hydroxy-5-methoxy-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(1H-indol-5-yl)-N-phenylindole-3-carboxamide
SMILESCOc1cc(-n2cc(C(=O)N(c3ccccc3)c3ccc4[nH]ccc4c3)c3ccccc32)c(C(=O)N2Cc3ccccc3C[C@H]2CN2CCN(C)CC2)cc1O
InChIInChI=1S/C46H44N6O4/c1-48-20-22-49(23-21-48)29-36-24-31-10-6-7-11-33(31)28-50(36)45(54)38-26-43(53)44(56-2)27-42(38)51-30-39(37-14-8-9-15-41(37)51)46(55)52(34-12-4-3-5-13-34)35-16-17-40-32(25-35)18-19-47-40/h3-19,25-27,30,36,47,53H,20-24,28-29H2,1-2H3/t36-/m0/s1
InChIKeyGPYIKLBRTXFTJU-BHVANESWSA-N
MW744.90 g/mol
LogP7.62
Rot. Bonds8

About 1-[4-hydroxy-5-methoxy-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(1H-indol-5-yl)-N-phenylindole-3-carboxamide

1-[4-hydroxy-5-methoxy-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(1H-indol-5-yl)-N-phenylindole-3-carboxamide (PubChem CID 121363049) has the molecular formula C46H44N6O4 and a molecular weight of 744.90 g/mol. Its IUPAC name is 1-[4-hydroxy-5-methoxy-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(1H-indol-5-yl)-N-phenylindole-3-carboxamide.

Molecular Properties

Compound Name1-[4-hydroxy-5-methoxy-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(1H-indol-5-yl)-N-phenylindole-3-carboxamide
PubChem CID121363049
Molecular FormulaC46H44N6O4
Molecular Weight744.90 g/mol
Exact Mass744.34
IUPAC Name1-[4-hydroxy-5-methoxy-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(1H-indol-5-yl)-N-phenylindole-3-carboxamide
SMILESCOc1cc(-n2cc(C(=O)N(c3ccccc3)c3ccc4[nH]ccc4c3)c3ccccc32)c(C(=O)N2Cc3ccccc3C[C@H]2CN2CCN(C)CC2)cc1O
InChIInChI=1S/C46H44N6O4/c1-48-20-22-49(23-21-48)29-36-24-31-10-6-7-11-33(31)28-50(36)45(54)38-26-43(53)44(56-2)27-42(38)51-30-39(37-14-8-9-15-41(37)51)46(55)52(34-12-4-3-5-13-34)35-16-17-40-32(25-35)18-19-47-40/h3-19,25-27,30,36,47,53H,20-24,28-29H2,1-2H3/t36-/m0/s1
InChIKeyGPYIKLBRTXFTJU-BHVANESWSA-N
XLogP7.62
TPSA97.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.90
LogP ≤ 57.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[4-hydroxy-5-methoxy-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(1H-indol-5-yl)-N-phenylindole-3-carboxamide with MolForge

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Related Compounds

Tariquidar
CID 148201
3-[6-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(4-hydroxyphenyl)-N-phenyl-5,6,7,8-tetrahydroindolizine-1-carboxamide
CID 155543367
N-[(2S)-3-(1H-indol-3-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-4,5-dimethoxy-N-methyl-2-nitrobenzamide
CID 9830460
Azalamellarin N
CID 122387893
6-(6,7-Dimethoxy-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-YL)-N-[2-(1H-indol-3-YL)ethyl]hexanamide
CID 9551455
N-(2-(4-(4-(3,4-dimethoxybenzyl)piperazin-1-yl)phenylcarbamoyl)-4,5-dimethoxyphenyl)quinoline-3-carboxamide
CID 16745311
N-(3-((4-(2-(6,7-Dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl)phenyl)aminocarbonyl)-5-methoxyphenyl)quinoline-3-carboxamide
CID 25223299
Bisindole-PBD
CID 56835158
(6aS)-3-[5-[4-[bis(1H-indol-3-yl)methyl]phenoxy]pentoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 56835175
(6aS)-3-[6-[4-[bis(1H-indol-3-yl)methyl]phenoxy]hexoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 57391934
(6aS)-3-[4-[4-[bis(1H-indol-3-yl)methyl]phenoxy]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 57397209
7,17-Dihydroxy-12-(4-hydroxy-3-methoxyphenyl)-8,16-dimethoxy-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one
CID 90665890

Frequently Asked Questions

What is the IUPAC name of 1-[4-hydroxy-5-methoxy-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(1H-indol-5-yl)-N-phenylindole-3-carboxamide?
The IUPAC name of 1-[4-hydroxy-5-methoxy-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(1H-indol-5-yl)-N-phenylindole-3-carboxamide (CID 121363049) is 1-[4-hydroxy-5-methoxy-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(1H-indol-5-yl)-N-phenylindole-3-carboxamide.
What is the SMILES notation for 1-[4-hydroxy-5-methoxy-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(1H-indol-5-yl)-N-phenylindole-3-carboxamide?
The canonical SMILES for 1-[4-hydroxy-5-methoxy-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(1H-indol-5-yl)-N-phenylindole-3-carboxamide is COc1cc(-n2cc(C(=O)N(c3ccccc3)c3ccc4[nH]ccc4c3)c3ccccc32)c(C(=O)N2Cc3ccccc3C[C@H]2CN2CCN(C)CC2)cc1O.
What is the InChIKey of 1-[4-hydroxy-5-methoxy-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(1H-indol-5-yl)-N-phenylindole-3-carboxamide?
The InChIKey is GPYIKLBRTXFTJU-BHVANESWSA-N. The full InChI is InChI=1S/C46H44N6O4/c1-48-20-22-49(23-21-48)29-36-24-31-10-6-7-11-33(31)28-50(36)45(54)38-26-43(53)44(56-2)27-42(38)51-30-39(37-14-8-9-15-41(37)51)46(55)52(34-12-4-3-5-13-34)35-16-17-40-32(25-35)18-19-47-40/h3-19,25-27,30,36,47,53H,20-24,28-29H2,1-2H3/t36-/m0/s1.
What are the key properties of 1-[4-hydroxy-5-methoxy-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(1H-indol-5-yl)-N-phenylindole-3-carboxamide?
1-[4-hydroxy-5-methoxy-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(1H-indol-5-yl)-N-phenylindole-3-carboxamide has a molecular weight of 744.90 g/mol, XLogP of 7.62, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-hydroxy-5-methoxy-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N-(1H-indol-5-yl)-N-phenylindole-3-carboxamide is sourced from PubChem (CID 121363049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).