1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-hydroxy-5-methoxyphenyl]-N,N-diphenylindazole-3-carboxamide

C38H33N5O4 — CID 90645963

IUPAC1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-hydroxy-5-methoxyphenyl]-N,N-diphenylindazole-3-carboxamide
SMILESCOc1cc(-n2nc(C(=O)N(c3ccccc3)c3ccccc3)c3ccccc32)c(C(=O)N2Cc3ccccc3C[C@H]2CN)cc1O
InChIInChI=1S/C38H33N5O4/c1-47-35-22-33(31(21-34(35)44)37(45)41-24-26-13-9-8-12-25(26)20-29(41)23-39)43-32-19-11-10-18-30(32)36(40-43)38(46)42(27-14-4-2-5-15-27)28-16-6-3-7-17-28/h2-19,21-22,29,44H,20,23-24,39H2,1H3/t29-/m0/s1
InChIKeyJXPVENHGKAFVDO-LJAQVGFWSA-N
MW623.71 g/mol
LogP6.24
Rot. Bonds7

About 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-hydroxy-5-methoxyphenyl]-N,N-diphenylindazole-3-carboxamide

1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-hydroxy-5-methoxyphenyl]-N,N-diphenylindazole-3-carboxamide (PubChem CID 90645963) has the molecular formula C38H33N5O4 and a molecular weight of 623.71 g/mol. Its IUPAC name is 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-hydroxy-5-methoxyphenyl]-N,N-diphenylindazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-hydroxy-5-methoxyphenyl]-N,N-diphenylindazole-3-carboxamide
PubChem CID90645963
Molecular FormulaC38H33N5O4
Molecular Weight623.71 g/mol
Exact Mass623.25
IUPAC Name1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-hydroxy-5-methoxyphenyl]-N,N-diphenylindazole-3-carboxamide
SMILESCOc1cc(-n2nc(C(=O)N(c3ccccc3)c3ccccc3)c3ccccc32)c(C(=O)N2Cc3ccccc3C[C@H]2CN)cc1O
InChIInChI=1S/C38H33N5O4/c1-47-35-22-33(31(21-34(35)44)37(45)41-24-26-13-9-8-12-25(26)20-29(41)23-39)43-32-19-11-10-18-30(32)36(40-43)38(46)42(27-14-4-2-5-15-27)28-16-6-3-7-17-28/h2-19,21-22,29,44H,20,23-24,39H2,1H3/t29-/m0/s1
InChIKeyJXPVENHGKAFVDO-LJAQVGFWSA-N
XLogP6.24
TPSA113.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.71
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-hydroxy-5-methoxyphenyl]-N,N-diphenylindazole-3-carboxamide?
The IUPAC name of 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-hydroxy-5-methoxyphenyl]-N,N-diphenylindazole-3-carboxamide (CID 90645963) is 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-hydroxy-5-methoxyphenyl]-N,N-diphenylindazole-3-carboxamide.
What is the SMILES notation for 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-hydroxy-5-methoxyphenyl]-N,N-diphenylindazole-3-carboxamide?
The canonical SMILES for 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-hydroxy-5-methoxyphenyl]-N,N-diphenylindazole-3-carboxamide is COc1cc(-n2nc(C(=O)N(c3ccccc3)c3ccccc3)c3ccccc32)c(C(=O)N2Cc3ccccc3C[C@H]2CN)cc1O.
What is the InChIKey of 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-hydroxy-5-methoxyphenyl]-N,N-diphenylindazole-3-carboxamide?
The InChIKey is JXPVENHGKAFVDO-LJAQVGFWSA-N. The full InChI is InChI=1S/C38H33N5O4/c1-47-35-22-33(31(21-34(35)44)37(45)41-24-26-13-9-8-12-25(26)20-29(41)23-39)43-32-19-11-10-18-30(32)36(40-43)38(46)42(27-14-4-2-5-15-27)28-16-6-3-7-17-28/h2-19,21-22,29,44H,20,23-24,39H2,1H3/t29-/m0/s1.
What are the key properties of 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-hydroxy-5-methoxyphenyl]-N,N-diphenylindazole-3-carboxamide?
1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-hydroxy-5-methoxyphenyl]-N,N-diphenylindazole-3-carboxamide has a molecular weight of 623.71 g/mol, XLogP of 6.24, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-hydroxy-5-methoxyphenyl]-N,N-diphenylindazole-3-carboxamide is sourced from PubChem (CID 90645963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).