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

C46H41N5O6 — CID 90646049

IUPACN-(1-benzofuran-5-yl)-N-(4-hydroxyphenyl)-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)c4ccc5occc5c4)c4ccccc42)OCO3)CC1
InChIInChI=1S/C46H41N5O6/c1-47-17-19-48(20-18-47)27-35-22-30-6-2-3-7-32(30)26-49(35)45(53)38-24-43-44(57-29-56-43)25-41(38)50-28-39(37-8-4-5-9-40(37)50)46(54)51(33-10-13-36(52)14-11-33)34-12-15-42-31(23-34)16-21-55-42/h2-16,21,23-25,28,35,52H,17-20,22,26-27,29H2,1H3/t35-/m0/s1
InChIKeyUKQMCSQNJAMBDP-DHUJRADRSA-N
MW759.86 g/mol
LogP7.60
Rot. Bonds7

About N-(1-benzofuran-5-yl)-N-(4-hydroxyphenyl)-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-(1-benzofuran-5-yl)-N-(4-hydroxyphenyl)-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 90646049) has the molecular formula C46H41N5O6 and a molecular weight of 759.86 g/mol. Its IUPAC name is N-(1-benzofuran-5-yl)-N-(4-hydroxyphenyl)-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-(1-benzofuran-5-yl)-N-(4-hydroxyphenyl)-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 CID90646049
Molecular FormulaC46H41N5O6
Molecular Weight759.86 g/mol
Exact Mass759.31
IUPAC NameN-(1-benzofuran-5-yl)-N-(4-hydroxyphenyl)-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)c4ccc5occc5c4)c4ccccc42)OCO3)CC1
InChIInChI=1S/C46H41N5O6/c1-47-17-19-48(20-18-47)27-35-22-30-6-2-3-7-32(30)26-49(35)45(53)38-24-43-44(57-29-56-43)25-41(38)50-28-39(37-8-4-5-9-40(37)50)46(54)51(33-10-13-36(52)14-11-33)34-12-15-42-31(23-34)16-21-55-42/h2-16,21,23-25,28,35,52H,17-20,22,26-27,29H2,1H3/t35-/m0/s1
InChIKeyUKQMCSQNJAMBDP-DHUJRADRSA-N
XLogP7.60
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.86
LogP ≤ 57.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-(1-benzofuran-5-yl)-N-(4-hydroxyphenyl)-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(1-benzofuran-5-yl)-N-(4-hydroxyphenyl)-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-(1-benzofuran-5-yl)-N-(4-hydroxyphenyl)-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 90646049) is N-(1-benzofuran-5-yl)-N-(4-hydroxyphenyl)-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-(1-benzofuran-5-yl)-N-(4-hydroxyphenyl)-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-(1-benzofuran-5-yl)-N-(4-hydroxyphenyl)-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)c4ccc5occc5c4)c4ccccc42)OCO3)CC1.
What is the InChIKey of N-(1-benzofuran-5-yl)-N-(4-hydroxyphenyl)-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 UKQMCSQNJAMBDP-DHUJRADRSA-N. The full InChI is InChI=1S/C46H41N5O6/c1-47-17-19-48(20-18-47)27-35-22-30-6-2-3-7-32(30)26-49(35)45(53)38-24-43-44(57-29-56-43)25-41(38)50-28-39(37-8-4-5-9-40(37)50)46(54)51(33-10-13-36(52)14-11-33)34-12-15-42-31(23-34)16-21-55-42/h2-16,21,23-25,28,35,52H,17-20,22,26-27,29H2,1H3/t35-/m0/s1.
What are the key properties of N-(1-benzofuran-5-yl)-N-(4-hydroxyphenyl)-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-(1-benzofuran-5-yl)-N-(4-hydroxyphenyl)-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 759.86 g/mol, XLogP of 7.60, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzofuran-5-yl)-N-(4-hydroxyphenyl)-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 90646049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).