1-[(3R,4S)-4-hydroxy-1-(4-oxo-3H-quinazoline-2-carbonyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide

C16H20N4O5S — CID 137293752

IUPAC1-[(3R,4S)-4-hydroxy-1-(4-oxo-3H-quinazoline-2-carbonyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
SMILESCN(C)S(=O)(=O)C[C@@H]1CN(C(=O)c2nc3ccccc3c(=O)[nH]2)C[C@H]1O
InChIInChI=1S/C16H20N4O5S/c1-19(2)26(24,25)9-10-7-20(8-13(10)21)16(23)14-17-12-6-4-3-5-11(12)15(22)18-14/h3-6,10,13,21H,7-9H2,1-2H3,(H,17,18,22)/t10-,13+/m0/s1
InChIKeyWUTKWMRJJLTFIQ-GXFFZTMASA-N
MW380.43 g/mol
LogP-0.75
Rot. Bonds4

About 1-[(3R,4S)-4-hydroxy-1-(4-oxo-3H-quinazoline-2-carbonyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide

1-[(3R,4S)-4-hydroxy-1-(4-oxo-3H-quinazoline-2-carbonyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide (PubChem CID 137293752) has the molecular formula C16H20N4O5S and a molecular weight of 380.43 g/mol. Its IUPAC name is 1-[(3R,4S)-4-hydroxy-1-(4-oxo-3H-quinazoline-2-carbonyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide.

Molecular Properties

Compound Name1-[(3R,4S)-4-hydroxy-1-(4-oxo-3H-quinazoline-2-carbonyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
PubChem CID137293752
Molecular FormulaC16H20N4O5S
Molecular Weight380.43 g/mol
Exact Mass380.12
IUPAC Name1-[(3R,4S)-4-hydroxy-1-(4-oxo-3H-quinazoline-2-carbonyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
SMILESCN(C)S(=O)(=O)C[C@@H]1CN(C(=O)c2nc3ccccc3c(=O)[nH]2)C[C@H]1O
InChIInChI=1S/C16H20N4O5S/c1-19(2)26(24,25)9-10-7-20(8-13(10)21)16(23)14-17-12-6-4-3-5-11(12)15(22)18-14/h3-6,10,13,21H,7-9H2,1-2H3,(H,17,18,22)/t10-,13+/m0/s1
InChIKeyWUTKWMRJJLTFIQ-GXFFZTMASA-N
XLogP-0.75
TPSA123.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 5-0.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-hydroxy-4-methylpiperidine-1-carbonyl)-3H-quinazolin-4-one
CID 136911292
2-(4-acetylpiperazine-1-carbonyl)-3H-quinazolin-4-one
CID 135966308
2-[(3R,4R)-3,4-dihydroxy-4-methylpiperidine-1-carbonyl]-3H-quinazolin-4-one
CID 137248565
(9aS)-8-methyl-2-(4-oxo-3H-quinazoline-2-carbonyl)-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one
CID 136697837
1-[(3R,4S)-4-hydroxy-1-[2-(1H-1,2,4-triazol-5-yl)benzoyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 135095874
(1S,5R)-7-(4-oxo-3H-quinazoline-2-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 155912818
1-[(3R,4R)-4-hydroxy-1-(3-phenylprop-2-enoyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 171140355
2-[4-(2-fluorophenyl)piperazine-1-carbonyl]-3H-quinazolin-4-one
CID 135908349
2-(4-ethyl-2-methylpiperazine-1-carbonyl)-3H-quinazolin-4-one
CID 167837886
1-[(3R,4S)-4-hydroxy-1-[6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carbonyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134698814
1-[(3R,4S)-1-(1,3-benzoxazol-2-yl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134697273
1-[(3R,4S)-1-(8-fluoroquinoline-2-carbonyl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134697538

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-4-hydroxy-1-(4-oxo-3H-quinazoline-2-carbonyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
The IUPAC name of 1-[(3R,4S)-4-hydroxy-1-(4-oxo-3H-quinazoline-2-carbonyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide (CID 137293752) is 1-[(3R,4S)-4-hydroxy-1-(4-oxo-3H-quinazoline-2-carbonyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide.
What is the SMILES notation for 1-[(3R,4S)-4-hydroxy-1-(4-oxo-3H-quinazoline-2-carbonyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
The canonical SMILES for 1-[(3R,4S)-4-hydroxy-1-(4-oxo-3H-quinazoline-2-carbonyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide is CN(C)S(=O)(=O)C[C@@H]1CN(C(=O)c2nc3ccccc3c(=O)[nH]2)C[C@H]1O.
What is the InChIKey of 1-[(3R,4S)-4-hydroxy-1-(4-oxo-3H-quinazoline-2-carbonyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
The InChIKey is WUTKWMRJJLTFIQ-GXFFZTMASA-N. The full InChI is InChI=1S/C16H20N4O5S/c1-19(2)26(24,25)9-10-7-20(8-13(10)21)16(23)14-17-12-6-4-3-5-11(12)15(22)18-14/h3-6,10,13,21H,7-9H2,1-2H3,(H,17,18,22)/t10-,13+/m0/s1.
What are the key properties of 1-[(3R,4S)-4-hydroxy-1-(4-oxo-3H-quinazoline-2-carbonyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
1-[(3R,4S)-4-hydroxy-1-(4-oxo-3H-quinazoline-2-carbonyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide has a molecular weight of 380.43 g/mol, XLogP of -0.75, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-4-hydroxy-1-(4-oxo-3H-quinazoline-2-carbonyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide is sourced from PubChem (CID 137293752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).