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

C45H38N6O4 — CID 121362768

IUPAC1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-phenoxyacetyl)amino]phenyl]-N,N-diphenylindazole-3-carboxamide
SMILESNC[C@@H]1Cc2ccccc2CN1C(=O)c1cc(NC(=O)COc2ccccc2)ccc1-n1nc(C(=O)N(c2ccccc2)c2ccccc2)c2ccccc21
InChIInChI=1S/C45H38N6O4/c46-28-36-26-31-14-10-11-15-32(31)29-49(36)44(53)39-27-33(47-42(52)30-55-37-20-8-3-9-21-37)24-25-41(39)51-40-23-13-12-22-38(40)43(48-51)45(54)50(34-16-4-1-5-17-34)35-18-6-2-7-19-35/h1-25,27,36H,26,28-30,46H2,(H,47,52)/t36-/m0/s1
InChIKeyGANPATMHWVJTNG-BHVANESWSA-N
MW726.84 g/mol
LogP7.55
Rot. Bonds10

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

1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-phenoxyacetyl)amino]phenyl]-N,N-diphenylindazole-3-carboxamide (PubChem CID 121362768) has the molecular formula C45H38N6O4 and a molecular weight of 726.84 g/mol. Its IUPAC name is 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-phenoxyacetyl)amino]phenyl]-N,N-diphenylindazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-phenoxyacetyl)amino]phenyl]-N,N-diphenylindazole-3-carboxamide
PubChem CID121362768
Molecular FormulaC45H38N6O4
Molecular Weight726.84 g/mol
Exact Mass726.30
IUPAC Name1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-phenoxyacetyl)amino]phenyl]-N,N-diphenylindazole-3-carboxamide
SMILESNC[C@@H]1Cc2ccccc2CN1C(=O)c1cc(NC(=O)COc2ccccc2)ccc1-n1nc(C(=O)N(c2ccccc2)c2ccccc2)c2ccccc21
InChIInChI=1S/C45H38N6O4/c46-28-36-26-31-14-10-11-15-32(31)29-49(36)44(53)39-27-33(47-42(52)30-55-37-20-8-3-9-21-37)24-25-41(39)51-40-23-13-12-22-38(40)43(48-51)45(54)50(34-16-4-1-5-17-34)35-18-6-2-7-19-35/h1-25,27,36H,26,28-30,46H2,(H,47,52)/t36-/m0/s1
InChIKeyGANPATMHWVJTNG-BHVANESWSA-N
XLogP7.55
TPSA122.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.84
LogP ≤ 57.55
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-[(2-phenoxyacetyl)amino]phenyl]-N,N-diphenylindazole-3-carboxamide?
The IUPAC name of 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-phenoxyacetyl)amino]phenyl]-N,N-diphenylindazole-3-carboxamide (CID 121362768) is 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-phenoxyacetyl)amino]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-[(2-phenoxyacetyl)amino]phenyl]-N,N-diphenylindazole-3-carboxamide?
The canonical SMILES for 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-phenoxyacetyl)amino]phenyl]-N,N-diphenylindazole-3-carboxamide is NC[C@@H]1Cc2ccccc2CN1C(=O)c1cc(NC(=O)COc2ccccc2)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-[(2-phenoxyacetyl)amino]phenyl]-N,N-diphenylindazole-3-carboxamide?
The InChIKey is GANPATMHWVJTNG-BHVANESWSA-N. The full InChI is InChI=1S/C45H38N6O4/c46-28-36-26-31-14-10-11-15-32(31)29-49(36)44(53)39-27-33(47-42(52)30-55-37-20-8-3-9-21-37)24-25-41(39)51-40-23-13-12-22-38(40)43(48-51)45(54)50(34-16-4-1-5-17-34)35-18-6-2-7-19-35/h1-25,27,36H,26,28-30,46H2,(H,47,52)/t36-/m0/s1.
What are the key properties of 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-phenoxyacetyl)amino]phenyl]-N,N-diphenylindazole-3-carboxamide?
1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-phenoxyacetyl)amino]phenyl]-N,N-diphenylindazole-3-carboxamide has a molecular weight of 726.84 g/mol, XLogP of 7.55, 10 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-[(2-phenoxyacetyl)amino]phenyl]-N,N-diphenylindazole-3-carboxamide is sourced from PubChem (CID 121362768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).