1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methyl-N,N-diphenylpyrazole-3-carboxamide

C34H30N4O3 — CID 44570038

IUPAC1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methyl-N,N-diphenylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)N(c2ccccc2)c2ccccc2)nn1-c1ccccc1C(=O)N1Cc2ccccc2C[C@H]1CO
InChIInChI=1S/C34H30N4O3/c1-24-20-31(34(41)37(27-14-4-2-5-15-27)28-16-6-3-7-17-28)35-38(24)32-19-11-10-18-30(32)33(40)36-22-26-13-9-8-12-25(26)21-29(36)23-39/h2-20,29,39H,21-23H2,1H3/t29-/m0/s1
InChIKeyLHFGEYLRYXCOMA-LJAQVGFWSA-N
MW542.64 g/mol
LogP5.72
Rot. Bonds6

About 1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methyl-N,N-diphenylpyrazole-3-carboxamide

1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methyl-N,N-diphenylpyrazole-3-carboxamide (PubChem CID 44570038) has the molecular formula C34H30N4O3 and a molecular weight of 542.64 g/mol. Its IUPAC name is 1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methyl-N,N-diphenylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methyl-N,N-diphenylpyrazole-3-carboxamide
PubChem CID44570038
Molecular FormulaC34H30N4O3
Molecular Weight542.64 g/mol
Exact Mass542.23
IUPAC Name1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methyl-N,N-diphenylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)N(c2ccccc2)c2ccccc2)nn1-c1ccccc1C(=O)N1Cc2ccccc2C[C@H]1CO
InChIInChI=1S/C34H30N4O3/c1-24-20-31(34(41)37(27-14-4-2-5-15-27)28-16-6-3-7-17-28)35-38(24)32-19-11-10-18-30(32)33(40)36-22-26-13-9-8-12-25(26)21-29(36)23-39/h2-20,29,39H,21-23H2,1H3/t29-/m0/s1
InChIKeyLHFGEYLRYXCOMA-LJAQVGFWSA-N
XLogP5.72
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.64
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methyl-N,N-diphenylpyrazole-3-carboxamide?
The IUPAC name of 1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methyl-N,N-diphenylpyrazole-3-carboxamide (CID 44570038) is 1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methyl-N,N-diphenylpyrazole-3-carboxamide.
What is the SMILES notation for 1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methyl-N,N-diphenylpyrazole-3-carboxamide?
The canonical SMILES for 1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methyl-N,N-diphenylpyrazole-3-carboxamide is Cc1cc(C(=O)N(c2ccccc2)c2ccccc2)nn1-c1ccccc1C(=O)N1Cc2ccccc2C[C@H]1CO.
What is the InChIKey of 1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methyl-N,N-diphenylpyrazole-3-carboxamide?
The InChIKey is LHFGEYLRYXCOMA-LJAQVGFWSA-N. The full InChI is InChI=1S/C34H30N4O3/c1-24-20-31(34(41)37(27-14-4-2-5-15-27)28-16-6-3-7-17-28)35-38(24)32-19-11-10-18-30(32)33(40)36-22-26-13-9-8-12-25(26)21-29(36)23-39/h2-20,29,39H,21-23H2,1H3/t29-/m0/s1.
What are the key properties of 1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methyl-N,N-diphenylpyrazole-3-carboxamide?
1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methyl-N,N-diphenylpyrazole-3-carboxamide has a molecular weight of 542.64 g/mol, XLogP of 5.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methyl-N,N-diphenylpyrazole-3-carboxamide is sourced from PubChem (CID 44570038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).