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

C36H33N5O3 — CID 44570041

IUPAC1-[2-[(3S)-3-(acetamidomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methyl-N,N-diphenylpyrazole-3-carboxamide
SMILESCC(=O)NC[C@@H]1Cc2ccccc2CN1C(=O)c1ccccc1-n1nc(C(=O)N(c2ccccc2)c2ccccc2)cc1C
InChIInChI=1S/C36H33N5O3/c1-25-21-33(36(44)40(29-15-5-3-6-16-29)30-17-7-4-8-18-30)38-41(25)34-20-12-11-19-32(34)35(43)39-24-28-14-10-9-13-27(28)22-31(39)23-37-26(2)42/h3-21,31H,22-24H2,1-2H3,(H,37,42)/t31-/m0/s1
InChIKeyFPIRBGHECAJMHS-HKBQPEDESA-N
MW583.69 g/mol
LogP5.86
Rot. Bonds7

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

1-[2-[(3S)-3-(acetamidomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methyl-N,N-diphenylpyrazole-3-carboxamide (PubChem CID 44570041) has the molecular formula C36H33N5O3 and a molecular weight of 583.69 g/mol. Its IUPAC name is 1-[2-[(3S)-3-(acetamidomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methyl-N,N-diphenylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(3S)-3-(acetamidomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methyl-N,N-diphenylpyrazole-3-carboxamide
PubChem CID44570041
Molecular FormulaC36H33N5O3
Molecular Weight583.69 g/mol
Exact Mass583.26
IUPAC Name1-[2-[(3S)-3-(acetamidomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methyl-N,N-diphenylpyrazole-3-carboxamide
SMILESCC(=O)NC[C@@H]1Cc2ccccc2CN1C(=O)c1ccccc1-n1nc(C(=O)N(c2ccccc2)c2ccccc2)cc1C
InChIInChI=1S/C36H33N5O3/c1-25-21-33(36(44)40(29-15-5-3-6-16-29)30-17-7-4-8-18-30)38-41(25)34-20-12-11-19-32(34)35(43)39-24-28-14-10-9-13-27(28)22-31(39)23-37-26(2)42/h3-21,31H,22-24H2,1-2H3,(H,37,42)/t31-/m0/s1
InChIKeyFPIRBGHECAJMHS-HKBQPEDESA-N
XLogP5.86
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.69
LogP ≤ 55.86
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-(acetamidomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methyl-N,N-diphenylpyrazole-3-carboxamide?
The IUPAC name of 1-[2-[(3S)-3-(acetamidomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methyl-N,N-diphenylpyrazole-3-carboxamide (CID 44570041) is 1-[2-[(3S)-3-(acetamidomethyl)-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-(acetamidomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methyl-N,N-diphenylpyrazole-3-carboxamide?
The canonical SMILES for 1-[2-[(3S)-3-(acetamidomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methyl-N,N-diphenylpyrazole-3-carboxamide is CC(=O)NC[C@@H]1Cc2ccccc2CN1C(=O)c1ccccc1-n1nc(C(=O)N(c2ccccc2)c2ccccc2)cc1C.
What is the InChIKey of 1-[2-[(3S)-3-(acetamidomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methyl-N,N-diphenylpyrazole-3-carboxamide?
The InChIKey is FPIRBGHECAJMHS-HKBQPEDESA-N. The full InChI is InChI=1S/C36H33N5O3/c1-25-21-33(36(44)40(29-15-5-3-6-16-29)30-17-7-4-8-18-30)38-41(25)34-20-12-11-19-32(34)35(43)39-24-28-14-10-9-13-27(28)22-31(39)23-37-26(2)42/h3-21,31H,22-24H2,1-2H3,(H,37,42)/t31-/m0/s1.
What are the key properties of 1-[2-[(3S)-3-(acetamidomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methyl-N,N-diphenylpyrazole-3-carboxamide?
1-[2-[(3S)-3-(acetamidomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methyl-N,N-diphenylpyrazole-3-carboxamide has a molecular weight of 583.69 g/mol, XLogP of 5.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3S)-3-(acetamidomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methyl-N,N-diphenylpyrazole-3-carboxamide is sourced from PubChem (CID 44570041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).