1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(dimethylamino)phenyl]-N,N-diphenylindazole-3-carboxamide

C39H36N6O2 — CID 121362832

IUPAC1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(dimethylamino)phenyl]-N,N-diphenylindazole-3-carboxamide
SMILESCN(C)c1ccc(-n2nc(C(=O)N(c3ccccc3)c3ccccc3)c3ccccc32)c(C(=O)N2Cc3ccccc3C[C@H]2CN)c1
InChIInChI=1S/C39H36N6O2/c1-42(2)31-21-22-36(34(24-31)38(46)43-26-28-14-10-9-13-27(28)23-32(43)25-40)45-35-20-12-11-19-33(35)37(41-45)39(47)44(29-15-5-3-6-16-29)30-17-7-4-8-18-30/h3-22,24,32H,23,25-26,40H2,1-2H3/t32-/m0/s1
InChIKeyNRWBLZNYIAHLBT-YTTGMZPUSA-N
MW620.76 g/mol
LogP6.60
Rot. Bonds7

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

1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(dimethylamino)phenyl]-N,N-diphenylindazole-3-carboxamide (PubChem CID 121362832) has the molecular formula C39H36N6O2 and a molecular weight of 620.76 g/mol. Its IUPAC name is 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(dimethylamino)phenyl]-N,N-diphenylindazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(dimethylamino)phenyl]-N,N-diphenylindazole-3-carboxamide
PubChem CID121362832
Molecular FormulaC39H36N6O2
Molecular Weight620.76 g/mol
Exact Mass620.29
IUPAC Name1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(dimethylamino)phenyl]-N,N-diphenylindazole-3-carboxamide
SMILESCN(C)c1ccc(-n2nc(C(=O)N(c3ccccc3)c3ccccc3)c3ccccc32)c(C(=O)N2Cc3ccccc3C[C@H]2CN)c1
InChIInChI=1S/C39H36N6O2/c1-42(2)31-21-22-36(34(24-31)38(46)43-26-28-14-10-9-13-27(28)23-32(43)25-40)45-35-20-12-11-19-33(35)37(41-45)39(47)44(29-15-5-3-6-16-29)30-17-7-4-8-18-30/h3-22,24,32H,23,25-26,40H2,1-2H3/t32-/m0/s1
InChIKeyNRWBLZNYIAHLBT-YTTGMZPUSA-N
XLogP6.60
TPSA87.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.76
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-(dimethylamino)phenyl]-N,N-diphenylindazole-3-carboxamide?
The IUPAC name of 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(dimethylamino)phenyl]-N,N-diphenylindazole-3-carboxamide (CID 121362832) is 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(dimethylamino)phenyl]-N,N-diphenylindazole-3-carboxamide.
What is the SMILES notation for 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(dimethylamino)phenyl]-N,N-diphenylindazole-3-carboxamide?
The canonical SMILES for 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(dimethylamino)phenyl]-N,N-diphenylindazole-3-carboxamide is CN(C)c1ccc(-n2nc(C(=O)N(c3ccccc3)c3ccccc3)c3ccccc32)c(C(=O)N2Cc3ccccc3C[C@H]2CN)c1.
What is the InChIKey of 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(dimethylamino)phenyl]-N,N-diphenylindazole-3-carboxamide?
The InChIKey is NRWBLZNYIAHLBT-YTTGMZPUSA-N. The full InChI is InChI=1S/C39H36N6O2/c1-42(2)31-21-22-36(34(24-31)38(46)43-26-28-14-10-9-13-27(28)23-32(43)25-40)45-35-20-12-11-19-33(35)37(41-45)39(47)44(29-15-5-3-6-16-29)30-17-7-4-8-18-30/h3-22,24,32H,23,25-26,40H2,1-2H3/t32-/m0/s1.
What are the key properties of 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(dimethylamino)phenyl]-N,N-diphenylindazole-3-carboxamide?
1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(dimethylamino)phenyl]-N,N-diphenylindazole-3-carboxamide has a molecular weight of 620.76 g/mol, XLogP of 6.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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-(dimethylamino)phenyl]-N,N-diphenylindazole-3-carboxamide is sourced from PubChem (CID 121362832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).