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

C35H32N4O3 — CID 44570040

IUPAC1-[2-[(3S)-3-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methyl-N,N-diphenylpyrazole-3-carboxamide
SMILESCOC[C@@H]1Cc2ccccc2CN1C(=O)c1ccccc1-n1nc(C(=O)N(c2ccccc2)c2ccccc2)cc1C
InChIInChI=1S/C35H32N4O3/c1-25-21-32(35(41)38(28-15-5-3-6-16-28)29-17-7-4-8-18-29)36-39(25)33-20-12-11-19-31(33)34(40)37-23-27-14-10-9-13-26(27)22-30(37)24-42-2/h3-21,30H,22-24H2,1-2H3/t30-/m0/s1
InChIKeyAVAAPAOVVKDHIA-PMERELPUSA-N
MW556.67 g/mol
LogP6.37
Rot. Bonds7

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

1-[2-[(3S)-3-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methyl-N,N-diphenylpyrazole-3-carboxamide (PubChem CID 44570040) has the molecular formula C35H32N4O3 and a molecular weight of 556.67 g/mol. Its IUPAC name is 1-[2-[(3S)-3-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methyl-N,N-diphenylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(3S)-3-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methyl-N,N-diphenylpyrazole-3-carboxamide
PubChem CID44570040
Molecular FormulaC35H32N4O3
Molecular Weight556.67 g/mol
Exact Mass556.25
IUPAC Name1-[2-[(3S)-3-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methyl-N,N-diphenylpyrazole-3-carboxamide
SMILESCOC[C@@H]1Cc2ccccc2CN1C(=O)c1ccccc1-n1nc(C(=O)N(c2ccccc2)c2ccccc2)cc1C
InChIInChI=1S/C35H32N4O3/c1-25-21-32(35(41)38(28-15-5-3-6-16-28)29-17-7-4-8-18-29)36-39(25)33-20-12-11-19-31(33)34(40)37-23-27-14-10-9-13-26(27)22-30(37)24-42-2/h3-21,30H,22-24H2,1-2H3/t30-/m0/s1
InChIKeyAVAAPAOVVKDHIA-PMERELPUSA-N
XLogP6.37
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.67
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3S)-3-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methyl-N,N-diphenylpyrazole-3-carboxamide?
The IUPAC name of 1-[2-[(3S)-3-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methyl-N,N-diphenylpyrazole-3-carboxamide (CID 44570040) is 1-[2-[(3S)-3-(methoxymethyl)-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-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methyl-N,N-diphenylpyrazole-3-carboxamide?
The canonical SMILES for 1-[2-[(3S)-3-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methyl-N,N-diphenylpyrazole-3-carboxamide is COC[C@@H]1Cc2ccccc2CN1C(=O)c1ccccc1-n1nc(C(=O)N(c2ccccc2)c2ccccc2)cc1C.
What is the InChIKey of 1-[2-[(3S)-3-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methyl-N,N-diphenylpyrazole-3-carboxamide?
The InChIKey is AVAAPAOVVKDHIA-PMERELPUSA-N. The full InChI is InChI=1S/C35H32N4O3/c1-25-21-32(35(41)38(28-15-5-3-6-16-28)29-17-7-4-8-18-29)36-39(25)33-20-12-11-19-31(33)34(40)37-23-27-14-10-9-13-26(27)22-30(37)24-42-2/h3-21,30H,22-24H2,1-2H3/t30-/m0/s1.
What are the key properties of 1-[2-[(3S)-3-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methyl-N,N-diphenylpyrazole-3-carboxamide?
1-[2-[(3S)-3-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methyl-N,N-diphenylpyrazole-3-carboxamide has a molecular weight of 556.67 g/mol, XLogP of 6.37, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3S)-3-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methyl-N,N-diphenylpyrazole-3-carboxamide is sourced from PubChem (CID 44570040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).