1-[6-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N,N-diphenylindazole-3-carboxamide

C38H31N5O4 — CID 121362716

IUPAC1-[6-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N,N-diphenylindazole-3-carboxamide
SMILESNC[C@@H]1Cc2ccccc2CN1C(=O)c1cc2c(cc1-n1nc(C(=O)N(c3ccccc3)c3ccccc3)c3ccccc31)OCO2
InChIInChI=1S/C38H31N5O4/c39-22-29-19-25-11-7-8-12-26(25)23-41(29)37(44)31-20-34-35(47-24-46-34)21-33(31)43-32-18-10-9-17-30(32)36(40-43)38(45)42(27-13-3-1-4-14-27)28-15-5-2-6-16-28/h1-18,20-21,29H,19,22-24,39H2/t29-/m0/s1
InChIKeyZPFFLUNFJQXGCW-LJAQVGFWSA-N
MW621.70 g/mol
LogP6.26
Rot. Bonds6

About 1-[6-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N,N-diphenylindazole-3-carboxamide

1-[6-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N,N-diphenylindazole-3-carboxamide (PubChem CID 121362716) has the molecular formula C38H31N5O4 and a molecular weight of 621.70 g/mol. Its IUPAC name is 1-[6-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N,N-diphenylindazole-3-carboxamide.

Molecular Properties

Compound Name1-[6-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N,N-diphenylindazole-3-carboxamide
PubChem CID121362716
Molecular FormulaC38H31N5O4
Molecular Weight621.70 g/mol
Exact Mass621.24
IUPAC Name1-[6-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N,N-diphenylindazole-3-carboxamide
SMILESNC[C@@H]1Cc2ccccc2CN1C(=O)c1cc2c(cc1-n1nc(C(=O)N(c3ccccc3)c3ccccc3)c3ccccc31)OCO2
InChIInChI=1S/C38H31N5O4/c39-22-29-19-25-11-7-8-12-26(25)23-41(29)37(44)31-20-34-35(47-24-46-34)21-33(31)43-32-18-10-9-17-30(32)36(40-43)38(45)42(27-13-3-1-4-14-27)28-15-5-2-6-16-28/h1-18,20-21,29H,19,22-24,39H2/t29-/m0/s1
InChIKeyZPFFLUNFJQXGCW-LJAQVGFWSA-N
XLogP6.26
TPSA102.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.70
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N,N-diphenylindazole-3-carboxamide?
The IUPAC name of 1-[6-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N,N-diphenylindazole-3-carboxamide (CID 121362716) is 1-[6-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N,N-diphenylindazole-3-carboxamide.
What is the SMILES notation for 1-[6-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N,N-diphenylindazole-3-carboxamide?
The canonical SMILES for 1-[6-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N,N-diphenylindazole-3-carboxamide is NC[C@@H]1Cc2ccccc2CN1C(=O)c1cc2c(cc1-n1nc(C(=O)N(c3ccccc3)c3ccccc3)c3ccccc31)OCO2.
What is the InChIKey of 1-[6-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N,N-diphenylindazole-3-carboxamide?
The InChIKey is ZPFFLUNFJQXGCW-LJAQVGFWSA-N. The full InChI is InChI=1S/C38H31N5O4/c39-22-29-19-25-11-7-8-12-26(25)23-41(29)37(44)31-20-34-35(47-24-46-34)21-33(31)43-32-18-10-9-17-30(32)36(40-43)38(45)42(27-13-3-1-4-14-27)28-15-5-2-6-16-28/h1-18,20-21,29H,19,22-24,39H2/t29-/m0/s1.
What are the key properties of 1-[6-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N,N-diphenylindazole-3-carboxamide?
1-[6-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N,N-diphenylindazole-3-carboxamide has a molecular weight of 621.70 g/mol, XLogP of 6.26, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N,N-diphenylindazole-3-carboxamide is sourced from PubChem (CID 121362716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).