N-(4-hydroxyphenyl)-N-phenyl-1-[6-[(3S)-3-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]indole-3-carboxamide

C44H40N4O5 — CID 121362703

IUPACN-(4-hydroxyphenyl)-N-phenyl-1-[6-[(3S)-3-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]indole-3-carboxamide
SMILESO=C(c1cn(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCCCC2)OCO3)c2ccccc12)N(c1ccccc1)c1ccc(O)cc1
InChIInChI=1S/C44H40N4O5/c49-35-19-17-33(18-20-35)48(32-13-3-1-4-14-32)44(51)38-28-47(39-16-8-7-15-36(38)39)40-25-42-41(52-29-53-42)24-37(40)43(50)46-26-31-12-6-5-11-30(31)23-34(46)27-45-21-9-2-10-22-45/h1,3-8,11-20,24-25,28,34,49H,2,9-10,21-23,26-27,29H2/t34-/m0/s1
InChIKeyUPDRRYFNBIBIEI-UMSFTDKQSA-N
MW704.83 g/mol
LogP8.10
Rot. Bonds7

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

N-(4-hydroxyphenyl)-N-phenyl-1-[6-[(3S)-3-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]indole-3-carboxamide (PubChem CID 121362703) has the molecular formula C44H40N4O5 and a molecular weight of 704.83 g/mol. Its IUPAC name is N-(4-hydroxyphenyl)-N-phenyl-1-[6-[(3S)-3-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]indole-3-carboxamide.

Molecular Properties

Compound NameN-(4-hydroxyphenyl)-N-phenyl-1-[6-[(3S)-3-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]indole-3-carboxamide
PubChem CID121362703
Molecular FormulaC44H40N4O5
Molecular Weight704.83 g/mol
Exact Mass704.30
IUPAC NameN-(4-hydroxyphenyl)-N-phenyl-1-[6-[(3S)-3-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]indole-3-carboxamide
SMILESO=C(c1cn(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCCCC2)OCO3)c2ccccc12)N(c1ccccc1)c1ccc(O)cc1
InChIInChI=1S/C44H40N4O5/c49-35-19-17-33(18-20-35)48(32-13-3-1-4-14-32)44(51)38-28-47(39-16-8-7-15-36(38)39)40-25-42-41(52-29-53-42)24-37(40)43(50)46-26-31-12-6-5-11-30(31)23-34(46)27-45-21-9-2-10-22-45/h1,3-8,11-20,24-25,28,34,49H,2,9-10,21-23,26-27,29H2/t34-/m0/s1
InChIKeyUPDRRYFNBIBIEI-UMSFTDKQSA-N
XLogP8.10
TPSA87.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.83
LogP ≤ 58.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(4-hydroxyphenyl)-N-phenyl-1-[6-[(3S)-3-(piperidin-1-ylmethyl)-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-phenyl-1-[6-[(3S)-3-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]indole-3-carboxamide?
The IUPAC name of N-(4-hydroxyphenyl)-N-phenyl-1-[6-[(3S)-3-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]indole-3-carboxamide (CID 121362703) is N-(4-hydroxyphenyl)-N-phenyl-1-[6-[(3S)-3-(piperidin-1-ylmethyl)-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-phenyl-1-[6-[(3S)-3-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]indole-3-carboxamide?
The canonical SMILES for N-(4-hydroxyphenyl)-N-phenyl-1-[6-[(3S)-3-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]indole-3-carboxamide is O=C(c1cn(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCCCC2)OCO3)c2ccccc12)N(c1ccccc1)c1ccc(O)cc1.
What is the InChIKey of N-(4-hydroxyphenyl)-N-phenyl-1-[6-[(3S)-3-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]indole-3-carboxamide?
The InChIKey is UPDRRYFNBIBIEI-UMSFTDKQSA-N. The full InChI is InChI=1S/C44H40N4O5/c49-35-19-17-33(18-20-35)48(32-13-3-1-4-14-32)44(51)38-28-47(39-16-8-7-15-36(38)39)40-25-42-41(52-29-53-42)24-37(40)43(50)46-26-31-12-6-5-11-30(31)23-34(46)27-45-21-9-2-10-22-45/h1,3-8,11-20,24-25,28,34,49H,2,9-10,21-23,26-27,29H2/t34-/m0/s1.
What are the key properties of N-(4-hydroxyphenyl)-N-phenyl-1-[6-[(3S)-3-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]indole-3-carboxamide?
N-(4-hydroxyphenyl)-N-phenyl-1-[6-[(3S)-3-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]indole-3-carboxamide has a molecular weight of 704.83 g/mol, XLogP of 8.10, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxyphenyl)-N-phenyl-1-[6-[(3S)-3-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]indole-3-carboxamide is sourced from PubChem (CID 121362703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).