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

C38H34N6O2 — CID 121362800

IUPAC1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(methylamino)phenyl]-N,N-diphenylindazole-3-carboxamide
SMILESCNc1ccc(-n2nc(C(=O)N(c3ccccc3)c3ccccc3)c3ccccc32)c(C(=O)N2Cc3ccccc3C[C@H]2CN)c1
InChIInChI=1S/C38H34N6O2/c1-40-28-20-21-35(33(23-28)37(45)42-25-27-13-9-8-12-26(27)22-31(42)24-39)44-34-19-11-10-18-32(34)36(41-44)38(46)43(29-14-4-2-5-15-29)30-16-6-3-7-17-30/h2-21,23,31,40H,22,24-25,39H2,1H3/t31-/m0/s1
InChIKeyUBEJDRDKNKNRFG-HKBQPEDESA-N
MW606.73 g/mol
LogP6.57
Rot. Bonds7

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

1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(methylamino)phenyl]-N,N-diphenylindazole-3-carboxamide (PubChem CID 121362800) has the molecular formula C38H34N6O2 and a molecular weight of 606.73 g/mol. Its IUPAC name is 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(methylamino)phenyl]-N,N-diphenylindazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(methylamino)phenyl]-N,N-diphenylindazole-3-carboxamide
PubChem CID121362800
Molecular FormulaC38H34N6O2
Molecular Weight606.73 g/mol
Exact Mass606.27
IUPAC Name1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(methylamino)phenyl]-N,N-diphenylindazole-3-carboxamide
SMILESCNc1ccc(-n2nc(C(=O)N(c3ccccc3)c3ccccc3)c3ccccc32)c(C(=O)N2Cc3ccccc3C[C@H]2CN)c1
InChIInChI=1S/C38H34N6O2/c1-40-28-20-21-35(33(23-28)37(45)42-25-27-13-9-8-12-26(27)22-31(42)24-39)44-34-19-11-10-18-32(34)36(41-44)38(46)43(29-14-4-2-5-15-29)30-16-6-3-7-17-30/h2-21,23,31,40H,22,24-25,39H2,1H3/t31-/m0/s1
InChIKeyUBEJDRDKNKNRFG-HKBQPEDESA-N
XLogP6.57
TPSA96.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.73
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

LY 353433
CID 9826941
N-1-naphthalenyl-1-pentyl-1H-indazole-3-carboxamide
CID 119058030
N-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-1-propan-2-ylindazole-3-carboxamide;hydrochloride
CID 9954929
N-[[1-(2-cyclohexylethyl)piperidin-4-yl]methyl]-1-propan-2-ylindazole-3-carboxamide;hydrochloride
CID 21252893
1-(2-{[(3S)-3-(aminomethyl)-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}phenyl)-4-chloro-5-methyl-N,N-diphenyl-1H-pyrazole-3-carboxamide
CID 25113117
N-[[1-[3-(methylamino)-3-oxopropyl]piperidin-4-yl]methyl]-1-propan-2-ylindazole-3-carboxamide;hydrochloride
CID 71457298
N-[(1-benzylpiperidin-4-yl)methyl]-1-propan-2-ylindazole-3-carboxamide;hydrochloride
CID 71459130
3-[1-[3-[3,4-Dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]propanoyl]piperidin-4-yl]-2-(2-fluorophenyl)-1,2-dihydroquinazolin-4-one
CID 137636143
1-[1-(tert-butylcarbamoyl)piperidin-4-yl]-N-[3-ethyl-4-(4-methyl-6-oxo-1H-pyridazin-3-yl)phenyl]indazole-3-carboxamide
CID 155568509
N-[1-(2-benzamidoethyl)piperidin-4-yl]-1-propan-2-ylindazole-3-carboxamide
CID 9910744
N-[2-(4-acetamidopiperidin-1-yl)ethyl]-1-propan-2-ylindazole-3-carboxamide
CID 10499481
N-(1-benzylpiperidin-4-yl)-1-isopropylindazole-3-carboxamide
CID 10499786

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(methylamino)phenyl]-N,N-diphenylindazole-3-carboxamide?
The IUPAC name of 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(methylamino)phenyl]-N,N-diphenylindazole-3-carboxamide (CID 121362800) is 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(methylamino)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-(methylamino)phenyl]-N,N-diphenylindazole-3-carboxamide?
The canonical SMILES for 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(methylamino)phenyl]-N,N-diphenylindazole-3-carboxamide is CNc1ccc(-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-(methylamino)phenyl]-N,N-diphenylindazole-3-carboxamide?
The InChIKey is UBEJDRDKNKNRFG-HKBQPEDESA-N. The full InChI is InChI=1S/C38H34N6O2/c1-40-28-20-21-35(33(23-28)37(45)42-25-27-13-9-8-12-26(27)22-31(42)24-39)44-34-19-11-10-18-32(34)36(41-44)38(46)43(29-14-4-2-5-15-29)30-16-6-3-7-17-30/h2-21,23,31,40H,22,24-25,39H2,1H3/t31-/m0/s1.
What are the key properties of 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(methylamino)phenyl]-N,N-diphenylindazole-3-carboxamide?
1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(methylamino)phenyl]-N,N-diphenylindazole-3-carboxamide has a molecular weight of 606.73 g/mol, XLogP of 6.57, 7 rotatable bonds, 2 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-(methylamino)phenyl]-N,N-diphenylindazole-3-carboxamide is sourced from PubChem (CID 121362800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).