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

C38H33N5O3 — CID 121362691

IUPAC1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-methoxyphenyl]-N,N-diphenylindazole-3-carboxamide
SMILESCOc1ccc(C(=O)N2Cc3ccccc3C[C@H]2CN)c(-n2nc(C(=O)N(c3ccccc3)c3ccccc3)c3ccccc32)c1
InChIInChI=1S/C38H33N5O3/c1-46-31-20-21-33(37(44)41-25-27-13-9-8-12-26(27)22-30(41)24-39)35(23-31)43-34-19-11-10-18-32(34)36(40-43)38(45)42(28-14-4-2-5-15-28)29-16-6-3-7-17-29/h2-21,23,30H,22,24-25,39H2,1H3/t30-/m0/s1
InChIKeyRAJCVYCWSNEKPB-PMERELPUSA-N
MW607.71 g/mol
LogP6.54
Rot. Bonds7

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

1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-methoxyphenyl]-N,N-diphenylindazole-3-carboxamide (PubChem CID 121362691) has the molecular formula C38H33N5O3 and a molecular weight of 607.71 g/mol. Its IUPAC name is 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-methoxyphenyl]-N,N-diphenylindazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-methoxyphenyl]-N,N-diphenylindazole-3-carboxamide
PubChem CID121362691
Molecular FormulaC38H33N5O3
Molecular Weight607.71 g/mol
Exact Mass607.26
IUPAC Name1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-methoxyphenyl]-N,N-diphenylindazole-3-carboxamide
SMILESCOc1ccc(C(=O)N2Cc3ccccc3C[C@H]2CN)c(-n2nc(C(=O)N(c3ccccc3)c3ccccc3)c3ccccc32)c1
InChIInChI=1S/C38H33N5O3/c1-46-31-20-21-33(37(44)41-25-27-13-9-8-12-26(27)22-30(41)24-39)35(23-31)43-34-19-11-10-18-32(34)36(40-43)38(45)42(28-14-4-2-5-15-28)29-16-6-3-7-17-29/h2-21,23,30H,22,24-25,39H2,1H3/t30-/m0/s1
InChIKeyRAJCVYCWSNEKPB-PMERELPUSA-N
XLogP6.54
TPSA93.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.71
LogP ≤ 56.54
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]-5-methoxyphenyl]-N,N-diphenylindazole-3-carboxamide?
The IUPAC name of 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-methoxyphenyl]-N,N-diphenylindazole-3-carboxamide (CID 121362691) is 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-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]-5-methoxyphenyl]-N,N-diphenylindazole-3-carboxamide?
The canonical SMILES for 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-methoxyphenyl]-N,N-diphenylindazole-3-carboxamide is COc1ccc(C(=O)N2Cc3ccccc3C[C@H]2CN)c(-n2nc(C(=O)N(c3ccccc3)c3ccccc3)c3ccccc32)c1.
What is the InChIKey of 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-methoxyphenyl]-N,N-diphenylindazole-3-carboxamide?
The InChIKey is RAJCVYCWSNEKPB-PMERELPUSA-N. The full InChI is InChI=1S/C38H33N5O3/c1-46-31-20-21-33(37(44)41-25-27-13-9-8-12-26(27)22-30(41)24-39)35(23-31)43-34-19-11-10-18-32(34)36(40-43)38(45)42(28-14-4-2-5-15-28)29-16-6-3-7-17-29/h2-21,23,30H,22,24-25,39H2,1H3/t30-/m0/s1.
What are the key properties of 1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-methoxyphenyl]-N,N-diphenylindazole-3-carboxamide?
1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-methoxyphenyl]-N,N-diphenylindazole-3-carboxamide has a molecular weight of 607.71 g/mol, XLogP of 6.54, 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]-5-methoxyphenyl]-N,N-diphenylindazole-3-carboxamide is sourced from PubChem (CID 121362691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).