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

C35H33N5O2 — CID 44570046

IUPAC5-methyl-1-[2-[(3S)-3-(methylaminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-diphenylpyrazole-3-carboxamide
SMILESCNC[C@@H]1Cc2ccccc2CN1C(=O)c1ccccc1-n1nc(C(=O)N(c2ccccc2)c2ccccc2)cc1C
InChIInChI=1S/C35H33N5O2/c1-25-21-32(35(42)39(28-15-5-3-6-16-28)29-17-7-4-8-18-29)37-40(25)33-20-12-11-19-31(33)34(41)38-24-27-14-10-9-13-26(27)22-30(38)23-36-2/h3-21,30,36H,22-24H2,1-2H3/t30-/m0/s1
InChIKeySMWBVXOIQBMPKQ-PMERELPUSA-N
MW555.68 g/mol
LogP5.95
Rot. Bonds7

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

5-methyl-1-[2-[(3S)-3-(methylaminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-diphenylpyrazole-3-carboxamide (PubChem CID 44570046) has the molecular formula C35H33N5O2 and a molecular weight of 555.68 g/mol. Its IUPAC name is 5-methyl-1-[2-[(3S)-3-(methylaminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-diphenylpyrazole-3-carboxamide.

Molecular Properties

Compound Name5-methyl-1-[2-[(3S)-3-(methylaminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-diphenylpyrazole-3-carboxamide
PubChem CID44570046
Molecular FormulaC35H33N5O2
Molecular Weight555.68 g/mol
Exact Mass555.26
IUPAC Name5-methyl-1-[2-[(3S)-3-(methylaminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-diphenylpyrazole-3-carboxamide
SMILESCNC[C@@H]1Cc2ccccc2CN1C(=O)c1ccccc1-n1nc(C(=O)N(c2ccccc2)c2ccccc2)cc1C
InChIInChI=1S/C35H33N5O2/c1-25-21-32(35(42)39(28-15-5-3-6-16-28)29-17-7-4-8-18-29)37-40(25)33-20-12-11-19-31(33)34(41)38-24-27-14-10-9-13-26(27)22-30(38)23-36-2/h3-21,30,36H,22-24H2,1-2H3/t30-/m0/s1
InChIKeySMWBVXOIQBMPKQ-PMERELPUSA-N
XLogP5.95
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.68
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[2-[(3S)-3-(methylaminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-diphenylpyrazole-3-carboxamide?
The IUPAC name of 5-methyl-1-[2-[(3S)-3-(methylaminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-diphenylpyrazole-3-carboxamide (CID 44570046) is 5-methyl-1-[2-[(3S)-3-(methylaminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-diphenylpyrazole-3-carboxamide.
What is the SMILES notation for 5-methyl-1-[2-[(3S)-3-(methylaminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-diphenylpyrazole-3-carboxamide?
The canonical SMILES for 5-methyl-1-[2-[(3S)-3-(methylaminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-diphenylpyrazole-3-carboxamide is CNC[C@@H]1Cc2ccccc2CN1C(=O)c1ccccc1-n1nc(C(=O)N(c2ccccc2)c2ccccc2)cc1C.
What is the InChIKey of 5-methyl-1-[2-[(3S)-3-(methylaminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-diphenylpyrazole-3-carboxamide?
The InChIKey is SMWBVXOIQBMPKQ-PMERELPUSA-N. The full InChI is InChI=1S/C35H33N5O2/c1-25-21-32(35(42)39(28-15-5-3-6-16-28)29-17-7-4-8-18-29)37-40(25)33-20-12-11-19-31(33)34(41)38-24-27-14-10-9-13-26(27)22-30(38)23-36-2/h3-21,30,36H,22-24H2,1-2H3/t30-/m0/s1.
What are the key properties of 5-methyl-1-[2-[(3S)-3-(methylaminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-diphenylpyrazole-3-carboxamide?
5-methyl-1-[2-[(3S)-3-(methylaminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-diphenylpyrazole-3-carboxamide has a molecular weight of 555.68 g/mol, XLogP of 5.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[2-[(3S)-3-(methylaminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-diphenylpyrazole-3-carboxamide is sourced from PubChem (CID 44570046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).