N-(4-hydroxyphenyl)-N-(1H-indol-5-yl)-3-[6-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide

C46H46N6O5 — CID 138106616

IUPACN-(4-hydroxyphenyl)-N-(1H-indol-5-yl)-3-[6-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide
SMILESCN1CCN(C[C@@H]2Cc3ccccc3CN2C(=O)c2cc3c(cc2-c2cc(C(=O)N(c4ccc(O)cc4)c4ccc5[nH]ccc5c4)c4n2CCCC4)OCO3)CC1
InChIInChI=1S/C46H46N6O5/c1-48-18-20-49(21-19-48)28-35-22-30-6-2-3-7-32(30)27-51(35)45(54)38-26-44-43(56-29-57-44)25-37(38)42-24-39(41-8-4-5-17-50(41)42)46(55)52(33-9-12-36(53)13-10-33)34-11-14-40-31(23-34)15-16-47-40/h2-3,6-7,9-16,23-26,35,47,53H,4-5,8,17-22,27-29H2,1H3/t35-/m0/s1
InChIKeyPPIWGPKBCSEQIK-DHUJRADRSA-N
MW762.91 g/mol
LogP7.20
Rot. Bonds7

About N-(4-hydroxyphenyl)-N-(1H-indol-5-yl)-3-[6-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide

N-(4-hydroxyphenyl)-N-(1H-indol-5-yl)-3-[6-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide (PubChem CID 138106616) has the molecular formula C46H46N6O5 and a molecular weight of 762.91 g/mol. Its IUPAC name is N-(4-hydroxyphenyl)-N-(1H-indol-5-yl)-3-[6-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide.

Molecular Properties

Compound NameN-(4-hydroxyphenyl)-N-(1H-indol-5-yl)-3-[6-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide
PubChem CID138106616
Molecular FormulaC46H46N6O5
Molecular Weight762.91 g/mol
Exact Mass762.35
IUPAC NameN-(4-hydroxyphenyl)-N-(1H-indol-5-yl)-3-[6-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide
SMILESCN1CCN(C[C@@H]2Cc3ccccc3CN2C(=O)c2cc3c(cc2-c2cc(C(=O)N(c4ccc(O)cc4)c4ccc5[nH]ccc5c4)c4n2CCCC4)OCO3)CC1
InChIInChI=1S/C46H46N6O5/c1-48-18-20-49(21-19-48)28-35-22-30-6-2-3-7-32(30)27-51(35)45(54)38-26-44-43(56-29-57-44)25-37(38)42-24-39(41-8-4-5-17-50(41)42)46(55)52(33-9-12-36(53)13-10-33)34-11-14-40-31(23-34)15-16-47-40/h2-3,6-7,9-16,23-26,35,47,53H,4-5,8,17-22,27-29H2,1H3/t35-/m0/s1
InChIKeyPPIWGPKBCSEQIK-DHUJRADRSA-N
XLogP7.20
TPSA106.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.91
LogP ≤ 57.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-(4-hydroxyphenyl)-N-(1H-indol-5-yl)-3-[6-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxyphenyl)-N-(1H-indol-5-yl)-3-[6-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide?
The IUPAC name of N-(4-hydroxyphenyl)-N-(1H-indol-5-yl)-3-[6-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide (CID 138106616) is N-(4-hydroxyphenyl)-N-(1H-indol-5-yl)-3-[6-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide.
What is the SMILES notation for N-(4-hydroxyphenyl)-N-(1H-indol-5-yl)-3-[6-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide?
The canonical SMILES for N-(4-hydroxyphenyl)-N-(1H-indol-5-yl)-3-[6-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide is CN1CCN(C[C@@H]2Cc3ccccc3CN2C(=O)c2cc3c(cc2-c2cc(C(=O)N(c4ccc(O)cc4)c4ccc5[nH]ccc5c4)c4n2CCCC4)OCO3)CC1.
What is the InChIKey of N-(4-hydroxyphenyl)-N-(1H-indol-5-yl)-3-[6-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide?
The InChIKey is PPIWGPKBCSEQIK-DHUJRADRSA-N. The full InChI is InChI=1S/C46H46N6O5/c1-48-18-20-49(21-19-48)28-35-22-30-6-2-3-7-32(30)27-51(35)45(54)38-26-44-43(56-29-57-44)25-37(38)42-24-39(41-8-4-5-17-50(41)42)46(55)52(33-9-12-36(53)13-10-33)34-11-14-40-31(23-34)15-16-47-40/h2-3,6-7,9-16,23-26,35,47,53H,4-5,8,17-22,27-29H2,1H3/t35-/m0/s1.
What are the key properties of N-(4-hydroxyphenyl)-N-(1H-indol-5-yl)-3-[6-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide?
N-(4-hydroxyphenyl)-N-(1H-indol-5-yl)-3-[6-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide has a molecular weight of 762.91 g/mol, XLogP of 7.20, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxyphenyl)-N-(1H-indol-5-yl)-3-[6-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide is sourced from PubChem (CID 138106616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).