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

C45H43N5O5 — CID 90646226

IUPACN-(4-hydroxyphenyl)-N-(4-methylphenyl)-1-[6-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]indole-3-carboxamide
SMILESCc1ccc(N(C(=O)c2cn(-c3cc4c(cc3C(=O)N3Cc5ccccc5C[C@H]3CN3CCN(C)CC3)OCO4)c3ccccc23)c2ccc(O)cc2)cc1
InChIInChI=1S/C45H43N5O5/c1-30-11-13-33(14-12-30)50(34-15-17-36(51)18-16-34)45(53)39-28-49(40-10-6-5-9-37(39)40)41-25-43-42(54-29-55-43)24-38(41)44(52)48-26-32-8-4-3-7-31(32)23-35(48)27-47-21-19-46(2)20-22-47/h3-18,24-25,28,35,51H,19-23,26-27,29H2,1-2H3/t35-/m0/s1
InChIKeyWGQBROCOTZOUCG-DHUJRADRSA-N
MW733.87 g/mol
LogP7.17
Rot. Bonds7

About N-(4-hydroxyphenyl)-N-(4-methylphenyl)-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-(4-methylphenyl)-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 90646226) has the molecular formula C45H43N5O5 and a molecular weight of 733.87 g/mol. Its IUPAC name is N-(4-hydroxyphenyl)-N-(4-methylphenyl)-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-(4-methylphenyl)-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 CID90646226
Molecular FormulaC45H43N5O5
Molecular Weight733.87 g/mol
Exact Mass733.33
IUPAC NameN-(4-hydroxyphenyl)-N-(4-methylphenyl)-1-[6-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]indole-3-carboxamide
SMILESCc1ccc(N(C(=O)c2cn(-c3cc4c(cc3C(=O)N3Cc5ccccc5C[C@H]3CN3CCN(C)CC3)OCO4)c3ccccc23)c2ccc(O)cc2)cc1
InChIInChI=1S/C45H43N5O5/c1-30-11-13-33(14-12-30)50(34-15-17-36(51)18-16-34)45(53)39-28-49(40-10-6-5-9-37(39)40)41-25-43-42(54-29-55-43)24-38(41)44(52)48-26-32-8-4-3-7-31(32)23-35(48)27-47-21-19-46(2)20-22-47/h3-18,24-25,28,35,51H,19-23,26-27,29H2,1-2H3/t35-/m0/s1
InChIKeyWGQBROCOTZOUCG-DHUJRADRSA-N
XLogP7.17
TPSA90.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.87
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxyphenyl)-N-(4-methylphenyl)-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-(4-methylphenyl)-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 90646226) is N-(4-hydroxyphenyl)-N-(4-methylphenyl)-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-(4-methylphenyl)-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-(4-methylphenyl)-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 Cc1ccc(N(C(=O)c2cn(-c3cc4c(cc3C(=O)N3Cc5ccccc5C[C@H]3CN3CCN(C)CC3)OCO4)c3ccccc23)c2ccc(O)cc2)cc1.
What is the InChIKey of N-(4-hydroxyphenyl)-N-(4-methylphenyl)-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 WGQBROCOTZOUCG-DHUJRADRSA-N. The full InChI is InChI=1S/C45H43N5O5/c1-30-11-13-33(14-12-30)50(34-15-17-36(51)18-16-34)45(53)39-28-49(40-10-6-5-9-37(39)40)41-25-43-42(54-29-55-43)24-38(41)44(52)48-26-32-8-4-3-7-31(32)23-35(48)27-47-21-19-46(2)20-22-47/h3-18,24-25,28,35,51H,19-23,26-27,29H2,1-2H3/t35-/m0/s1.
What are the key properties of N-(4-hydroxyphenyl)-N-(4-methylphenyl)-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-(4-methylphenyl)-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 733.87 g/mol, XLogP of 7.17, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxyphenyl)-N-(4-methylphenyl)-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 90646226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).