N-[(6S,7S)-3-methyl-4-oxo-6-[(3-phenylphenyl)methyl]-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-7-yl]methanesulfonamide

C23H25N3O3S — CID 162346106

IUPACN-[(6S,7S)-3-methyl-4-oxo-6-[(3-phenylphenyl)methyl]-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-7-yl]methanesulfonamide
SMILESCc1cnc2n(c1=O)[C@@H](Cc1cccc(-c3ccccc3)c1)[C@@H](NS(C)(=O)=O)CC2
InChIInChI=1S/C23H25N3O3S/c1-16-15-24-22-12-11-20(25-30(2,28)29)21(26(22)23(16)27)14-17-7-6-10-19(13-17)18-8-4-3-5-9-18/h3-10,13,15,20-21,25H,11-12,14H2,1-2H3/t20-,21-/m0/s1
InChIKeyOFKITCSQYQWHLF-SFTDATJTSA-N
MW423.54 g/mol
LogP2.87
Rot. Bonds5

About N-[(6S,7S)-3-methyl-4-oxo-6-[(3-phenylphenyl)methyl]-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-7-yl]methanesulfonamide

N-[(6S,7S)-3-methyl-4-oxo-6-[(3-phenylphenyl)methyl]-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-7-yl]methanesulfonamide (PubChem CID 162346106) has the molecular formula C23H25N3O3S and a molecular weight of 423.54 g/mol. Its IUPAC name is N-[(6S,7S)-3-methyl-4-oxo-6-[(3-phenylphenyl)methyl]-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-7-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(6S,7S)-3-methyl-4-oxo-6-[(3-phenylphenyl)methyl]-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-7-yl]methanesulfonamide
PubChem CID162346106
Molecular FormulaC23H25N3O3S
Molecular Weight423.54 g/mol
Exact Mass423.16
IUPAC NameN-[(6S,7S)-3-methyl-4-oxo-6-[(3-phenylphenyl)methyl]-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-7-yl]methanesulfonamide
SMILESCc1cnc2n(c1=O)[C@@H](Cc1cccc(-c3ccccc3)c1)[C@@H](NS(C)(=O)=O)CC2
InChIInChI=1S/C23H25N3O3S/c1-16-15-24-22-12-11-20(25-30(2,28)29)21(26(22)23(16)27)14-17-7-6-10-19(13-17)18-8-4-3-5-9-18/h3-10,13,15,20-21,25H,11-12,14H2,1-2H3/t20-,21-/m0/s1
InChIKeyOFKITCSQYQWHLF-SFTDATJTSA-N
XLogP2.87
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(5S,6S)-2-ethyl-3-oxo-5-[(3-phenylphenyl)methyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-6-yl]methanesulfonamide
CID 162346056
N-[(5R,6S)-2,3-dimethyl-4-oxo-5-[(3-phenylphenyl)methyl]-5,6,7,8-tetrahydroquinazolin-6-yl]methanesulfonamide
CID 166790053
3-methyl-7-(methylsulfanylamino)-6-[(3-phenylphenyl)methyl]-6,7,8,9-tetrahydroquinolizin-4-one
CID 166798444
N-[(2S,3S)-2-[(3-phenylphenyl)methyl]-1-propanoylpyrrolidin-3-yl]methanesulfonamide
CID 137461172
3-(methanesulfonamido)-N,N-dimethyl-2-[(3-phenylphenyl)methyl]piperidine-1-carboxamide
CID 137461539
N-[(7S,8S)-8-[(3-phenylphenyl)methyl]-5,6,7,8-tetrahydroquinolin-7-yl]methanesulfonamide
CID 150648249
N-[(3S,4S)-7-methyl-6-oxo-4-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide
CID 162346024
N-[1-(2-methylbutanoyl)-2-[(3-phenylphenyl)methyl]pyrrolidin-3-yl]methanesulfonamide
CID 137461609
N-[(2S,3S)-1-(2,2-difluoropropanoyl)-2-[(3-phenylphenyl)methyl]pyrrolidin-3-yl]methanesulfonamide
CID 137460945
tert-butyl 3-(methanesulfonamido)-2-[(3-phenylphenyl)methyl]pyrrolidine-1-carboxylate
CID 137461347
1,3-dichloro-7-(methylsulfanylamino)-6-[(3-phenylphenyl)methyl]-6,7,8,9-tetrahydropyrido[1,2-a]pyrazin-4-one
CID 166798450
N-[(2S,3S)-1-(2,2-difluoroacetyl)-2-[(3-phenylphenyl)methyl]piperidin-3-yl]methanesulfonamide
CID 137462211

Frequently Asked Questions

What is the IUPAC name of N-[(6S,7S)-3-methyl-4-oxo-6-[(3-phenylphenyl)methyl]-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-7-yl]methanesulfonamide?
The IUPAC name of N-[(6S,7S)-3-methyl-4-oxo-6-[(3-phenylphenyl)methyl]-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-7-yl]methanesulfonamide (CID 162346106) is N-[(6S,7S)-3-methyl-4-oxo-6-[(3-phenylphenyl)methyl]-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-7-yl]methanesulfonamide.
What is the SMILES notation for N-[(6S,7S)-3-methyl-4-oxo-6-[(3-phenylphenyl)methyl]-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-7-yl]methanesulfonamide?
The canonical SMILES for N-[(6S,7S)-3-methyl-4-oxo-6-[(3-phenylphenyl)methyl]-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-7-yl]methanesulfonamide is Cc1cnc2n(c1=O)[C@@H](Cc1cccc(-c3ccccc3)c1)[C@@H](NS(C)(=O)=O)CC2.
What is the InChIKey of N-[(6S,7S)-3-methyl-4-oxo-6-[(3-phenylphenyl)methyl]-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-7-yl]methanesulfonamide?
The InChIKey is OFKITCSQYQWHLF-SFTDATJTSA-N. The full InChI is InChI=1S/C23H25N3O3S/c1-16-15-24-22-12-11-20(25-30(2,28)29)21(26(22)23(16)27)14-17-7-6-10-19(13-17)18-8-4-3-5-9-18/h3-10,13,15,20-21,25H,11-12,14H2,1-2H3/t20-,21-/m0/s1.
What are the key properties of N-[(6S,7S)-3-methyl-4-oxo-6-[(3-phenylphenyl)methyl]-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-7-yl]methanesulfonamide?
N-[(6S,7S)-3-methyl-4-oxo-6-[(3-phenylphenyl)methyl]-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-7-yl]methanesulfonamide has a molecular weight of 423.54 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6S,7S)-3-methyl-4-oxo-6-[(3-phenylphenyl)methyl]-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-7-yl]methanesulfonamide is sourced from PubChem (CID 162346106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).