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

C46H42N6O5 — CID 121362875

IUPACN-(4-hydroxyphenyl)-N-(1H-indol-5-yl)-1-[6-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]indole-3-carboxamide
SMILESCN1CCN(C[C@@H]2Cc3ccccc3CN2C(=O)c2cc3c(cc2-n2cc(C(=O)N(c4ccc(O)cc4)c4ccc5[nH]ccc5c4)c4ccccc42)OCO3)CC1
InChIInChI=1S/C46H42N6O5/c1-48-18-20-49(21-19-48)27-35-22-30-6-2-3-7-32(30)26-50(35)45(54)38-24-43-44(57-29-56-43)25-42(38)51-28-39(37-8-4-5-9-41(37)51)46(55)52(33-10-13-36(53)14-11-33)34-12-15-40-31(23-34)16-17-47-40/h2-17,23-25,28,35,47,53H,18-22,26-27,29H2,1H3/t35-/m0/s1
InChIKeyCWDLSPPNDQEHAV-DHUJRADRSA-N
MW758.88 g/mol
LogP7.34
Rot. Bonds7

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

N-(4-hydroxyphenyl)-N-(1H-indol-5-yl)-1-[6-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]indole-3-carboxamide (PubChem CID 121362875) has the molecular formula C46H42N6O5 and a molecular weight of 758.88 g/mol. Its IUPAC name is N-(4-hydroxyphenyl)-N-(1H-indol-5-yl)-1-[6-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]indole-3-carboxamide.

Molecular Properties

Compound NameN-(4-hydroxyphenyl)-N-(1H-indol-5-yl)-1-[6-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]indole-3-carboxamide
PubChem CID121362875
Molecular FormulaC46H42N6O5
Molecular Weight758.88 g/mol
Exact Mass758.32
IUPAC NameN-(4-hydroxyphenyl)-N-(1H-indol-5-yl)-1-[6-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]indole-3-carboxamide
SMILESCN1CCN(C[C@@H]2Cc3ccccc3CN2C(=O)c2cc3c(cc2-n2cc(C(=O)N(c4ccc(O)cc4)c4ccc5[nH]ccc5c4)c4ccccc42)OCO3)CC1
InChIInChI=1S/C46H42N6O5/c1-48-18-20-49(21-19-48)27-35-22-30-6-2-3-7-32(30)26-50(35)45(54)38-24-43-44(57-29-56-43)25-42(38)51-28-39(37-8-4-5-9-41(37)51)46(55)52(33-10-13-36(53)14-11-33)34-12-15-40-31(23-34)16-17-47-40/h2-17,23-25,28,35,47,53H,18-22,26-27,29H2,1H3/t35-/m0/s1
InChIKeyCWDLSPPNDQEHAV-DHUJRADRSA-N
XLogP7.34
TPSA106.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.88
LogP ≤ 57.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxyphenyl)-N-(1H-indol-5-yl)-1-[6-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]indole-3-carboxamide?
The IUPAC name of N-(4-hydroxyphenyl)-N-(1H-indol-5-yl)-1-[6-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]indole-3-carboxamide (CID 121362875) is N-(4-hydroxyphenyl)-N-(1H-indol-5-yl)-1-[6-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]indole-3-carboxamide.
What is the SMILES notation for N-(4-hydroxyphenyl)-N-(1H-indol-5-yl)-1-[6-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]indole-3-carboxamide?
The canonical SMILES for N-(4-hydroxyphenyl)-N-(1H-indol-5-yl)-1-[6-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]indole-3-carboxamide is CN1CCN(C[C@@H]2Cc3ccccc3CN2C(=O)c2cc3c(cc2-n2cc(C(=O)N(c4ccc(O)cc4)c4ccc5[nH]ccc5c4)c4ccccc42)OCO3)CC1.
What is the InChIKey of N-(4-hydroxyphenyl)-N-(1H-indol-5-yl)-1-[6-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]indole-3-carboxamide?
The InChIKey is CWDLSPPNDQEHAV-DHUJRADRSA-N. The full InChI is InChI=1S/C46H42N6O5/c1-48-18-20-49(21-19-48)27-35-22-30-6-2-3-7-32(30)26-50(35)45(54)38-24-43-44(57-29-56-43)25-42(38)51-28-39(37-8-4-5-9-41(37)51)46(55)52(33-10-13-36(53)14-11-33)34-12-15-40-31(23-34)16-17-47-40/h2-17,23-25,28,35,47,53H,18-22,26-27,29H2,1H3/t35-/m0/s1.
What are the key properties of N-(4-hydroxyphenyl)-N-(1H-indol-5-yl)-1-[6-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]indole-3-carboxamide?
N-(4-hydroxyphenyl)-N-(1H-indol-5-yl)-1-[6-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]indole-3-carboxamide has a molecular weight of 758.88 g/mol, XLogP of 7.34, 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)-1-[6-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]indole-3-carboxamide is sourced from PubChem (CID 121362875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).