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

C35H33N5O4S — CID 75073412

IUPAC1-[2-[3-(methanesulfonamidomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methyl-N,N-diphenylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)N(c2ccccc2)c2ccccc2)nn1-c1ccccc1C(=O)N1Cc2ccccc2CC1CNS(C)(=O)=O
InChIInChI=1S/C35H33N5O4S/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)23-36-45(2,43)44/h3-21,30,36H,22-24H2,1-2H3
InChIKeyMRLAQJMSBFEFSW-UHFFFAOYSA-N
MW619.75 g/mol
LogP5.28
Rot. Bonds8

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

1-[2-[3-(methanesulfonamidomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methyl-N,N-diphenylpyrazole-3-carboxamide (PubChem CID 75073412) has the molecular formula C35H33N5O4S and a molecular weight of 619.75 g/mol. Its IUPAC name is 1-[2-[3-(methanesulfonamidomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methyl-N,N-diphenylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[3-(methanesulfonamidomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methyl-N,N-diphenylpyrazole-3-carboxamide
PubChem CID75073412
Molecular FormulaC35H33N5O4S
Molecular Weight619.75 g/mol
Exact Mass619.23
IUPAC Name1-[2-[3-(methanesulfonamidomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methyl-N,N-diphenylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)N(c2ccccc2)c2ccccc2)nn1-c1ccccc1C(=O)N1Cc2ccccc2CC1CNS(C)(=O)=O
InChIInChI=1S/C35H33N5O4S/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)23-36-45(2,43)44/h3-21,30,36H,22-24H2,1-2H3
InChIKeyMRLAQJMSBFEFSW-UHFFFAOYSA-N
XLogP5.28
TPSA104.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.75
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(methanesulfonamidomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methyl-N,N-diphenylpyrazole-3-carboxamide?
The IUPAC name of 1-[2-[3-(methanesulfonamidomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methyl-N,N-diphenylpyrazole-3-carboxamide (CID 75073412) is 1-[2-[3-(methanesulfonamidomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methyl-N,N-diphenylpyrazole-3-carboxamide.
What is the SMILES notation for 1-[2-[3-(methanesulfonamidomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methyl-N,N-diphenylpyrazole-3-carboxamide?
The canonical SMILES for 1-[2-[3-(methanesulfonamidomethyl)-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)N1Cc2ccccc2CC1CNS(C)(=O)=O.
What is the InChIKey of 1-[2-[3-(methanesulfonamidomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methyl-N,N-diphenylpyrazole-3-carboxamide?
The InChIKey is MRLAQJMSBFEFSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33N5O4S/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)23-36-45(2,43)44/h3-21,30,36H,22-24H2,1-2H3.
What are the key properties of 1-[2-[3-(methanesulfonamidomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methyl-N,N-diphenylpyrazole-3-carboxamide?
1-[2-[3-(methanesulfonamidomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methyl-N,N-diphenylpyrazole-3-carboxamide has a molecular weight of 619.75 g/mol, XLogP of 5.28, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(methanesulfonamidomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methyl-N,N-diphenylpyrazole-3-carboxamide is sourced from PubChem (CID 75073412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).