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

C44H38N6O2 — CID 121362786

IUPAC1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(benzylamino)phenyl]-N,N-diphenylindazole-3-carboxamide
SMILESNC[C@@H]1Cc2ccccc2CN1C(=O)c1cc(NCc2ccccc2)ccc1-n1nc(C(=O)N(c2ccccc2)c2ccccc2)c2ccccc21
InChIInChI=1S/C44H38N6O2/c45-28-37-26-32-16-10-11-17-33(32)30-48(37)43(51)39-27-34(46-29-31-14-4-1-5-15-31)24-25-41(39)50-40-23-13-12-22-38(40)42(47-50)44(52)49(35-18-6-2-7-19-35)36-20-8-3-9-21-36/h1-25,27,37,46H,26,28-30,45H2/t37-/m0/s1
InChIKeyMAESJVHBNOPROR-QNGWXLTQSA-N
MW682.83 g/mol
LogP8.14
Rot. Bonds9

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

1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(benzylamino)phenyl]-N,N-diphenylindazole-3-carboxamide (PubChem CID 121362786) has the molecular formula C44H38N6O2 and a molecular weight of 682.83 g/mol. Its IUPAC name is 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(benzylamino)phenyl]-N,N-diphenylindazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(benzylamino)phenyl]-N,N-diphenylindazole-3-carboxamide
PubChem CID121362786
Molecular FormulaC44H38N6O2
Molecular Weight682.83 g/mol
Exact Mass682.31
IUPAC Name1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(benzylamino)phenyl]-N,N-diphenylindazole-3-carboxamide
SMILESNC[C@@H]1Cc2ccccc2CN1C(=O)c1cc(NCc2ccccc2)ccc1-n1nc(C(=O)N(c2ccccc2)c2ccccc2)c2ccccc21
InChIInChI=1S/C44H38N6O2/c45-28-37-26-32-16-10-11-17-33(32)30-48(37)43(51)39-27-34(46-29-31-14-4-1-5-15-31)24-25-41(39)50-40-23-13-12-22-38(40)42(47-50)44(52)49(35-18-6-2-7-19-35)36-20-8-3-9-21-36/h1-25,27,37,46H,26,28-30,45H2/t37-/m0/s1
InChIKeyMAESJVHBNOPROR-QNGWXLTQSA-N
XLogP8.14
TPSA96.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.83
LogP ≤ 58.14
H-Bond Donors ≤ 52
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-(benzylamino)phenyl]-N,N-diphenylindazole-3-carboxamide?
The IUPAC name of 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(benzylamino)phenyl]-N,N-diphenylindazole-3-carboxamide (CID 121362786) is 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(benzylamino)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-(benzylamino)phenyl]-N,N-diphenylindazole-3-carboxamide?
The canonical SMILES for 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(benzylamino)phenyl]-N,N-diphenylindazole-3-carboxamide is NC[C@@H]1Cc2ccccc2CN1C(=O)c1cc(NCc2ccccc2)ccc1-n1nc(C(=O)N(c2ccccc2)c2ccccc2)c2ccccc21.
What is the InChIKey of 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(benzylamino)phenyl]-N,N-diphenylindazole-3-carboxamide?
The InChIKey is MAESJVHBNOPROR-QNGWXLTQSA-N. The full InChI is InChI=1S/C44H38N6O2/c45-28-37-26-32-16-10-11-17-33(32)30-48(37)43(51)39-27-34(46-29-31-14-4-1-5-15-31)24-25-41(39)50-40-23-13-12-22-38(40)42(47-50)44(52)49(35-18-6-2-7-19-35)36-20-8-3-9-21-36/h1-25,27,37,46H,26,28-30,45H2/t37-/m0/s1.
What are the key properties of 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(benzylamino)phenyl]-N,N-diphenylindazole-3-carboxamide?
1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(benzylamino)phenyl]-N,N-diphenylindazole-3-carboxamide has a molecular weight of 682.83 g/mol, XLogP of 8.14, 9 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-(benzylamino)phenyl]-N,N-diphenylindazole-3-carboxamide is sourced from PubChem (CID 121362786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).