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

C35H32N4O3 — CID 25256801

IUPAC1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-methylphenyl]-5-methyl-N,N-diphenylpyrazole-3-carboxamide
SMILESCc1cccc(-n2nc(C(=O)N(c3ccccc3)c3ccccc3)cc2C)c1C(=O)N1Cc2ccccc2C[C@H]1CO
InChIInChI=1S/C35H32N4O3/c1-24-12-11-19-32(33(24)35(42)37-22-27-14-10-9-13-26(27)21-30(37)23-40)39-25(2)20-31(36-39)34(41)38(28-15-5-3-6-16-28)29-17-7-4-8-18-29/h3-20,30,40H,21-23H2,1-2H3/t30-/m0/s1
InChIKeyPKQWGZFPCGTPLJ-PMERELPUSA-N
MW556.67 g/mol
LogP6.03
Rot. Bonds6

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

1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-methylphenyl]-5-methyl-N,N-diphenylpyrazole-3-carboxamide (PubChem CID 25256801) has the molecular formula C35H32N4O3 and a molecular weight of 556.67 g/mol. Its IUPAC name is 1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-methylphenyl]-5-methyl-N,N-diphenylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-methylphenyl]-5-methyl-N,N-diphenylpyrazole-3-carboxamide
PubChem CID25256801
Molecular FormulaC35H32N4O3
Molecular Weight556.67 g/mol
Exact Mass556.25
IUPAC Name1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-methylphenyl]-5-methyl-N,N-diphenylpyrazole-3-carboxamide
SMILESCc1cccc(-n2nc(C(=O)N(c3ccccc3)c3ccccc3)cc2C)c1C(=O)N1Cc2ccccc2C[C@H]1CO
InChIInChI=1S/C35H32N4O3/c1-24-12-11-19-32(33(24)35(42)37-22-27-14-10-9-13-26(27)21-30(37)23-40)39-25(2)20-31(36-39)34(41)38(28-15-5-3-6-16-28)29-17-7-4-8-18-29/h3-20,30,40H,21-23H2,1-2H3/t30-/m0/s1
InChIKeyPKQWGZFPCGTPLJ-PMERELPUSA-N
XLogP6.03
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.67
LogP ≤ 56.03
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]-3-methylphenyl]-5-methyl-N,N-diphenylpyrazole-3-carboxamide?
The IUPAC name of 1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-methylphenyl]-5-methyl-N,N-diphenylpyrazole-3-carboxamide (CID 25256801) is 1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-methylphenyl]-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]-3-methylphenyl]-5-methyl-N,N-diphenylpyrazole-3-carboxamide?
The canonical SMILES for 1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-methylphenyl]-5-methyl-N,N-diphenylpyrazole-3-carboxamide is Cc1cccc(-n2nc(C(=O)N(c3ccccc3)c3ccccc3)cc2C)c1C(=O)N1Cc2ccccc2C[C@H]1CO.
What is the InChIKey of 1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-methylphenyl]-5-methyl-N,N-diphenylpyrazole-3-carboxamide?
The InChIKey is PKQWGZFPCGTPLJ-PMERELPUSA-N. The full InChI is InChI=1S/C35H32N4O3/c1-24-12-11-19-32(33(24)35(42)37-22-27-14-10-9-13-26(27)21-30(37)23-40)39-25(2)20-31(36-39)34(41)38(28-15-5-3-6-16-28)29-17-7-4-8-18-29/h3-20,30,40H,21-23H2,1-2H3/t30-/m0/s1.
What are the key properties of 1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-methylphenyl]-5-methyl-N,N-diphenylpyrazole-3-carboxamide?
1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-methylphenyl]-5-methyl-N,N-diphenylpyrazole-3-carboxamide has a molecular weight of 556.67 g/mol, XLogP of 6.03, 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]-3-methylphenyl]-5-methyl-N,N-diphenylpyrazole-3-carboxamide is sourced from PubChem (CID 25256801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).