(3S,4S)-1-(3-methyl-4-oxoquinazoline-7-carbonyl)-4-propylpyrrolidine-3-carboxylic acid

C18H21N3O4 — CID 70725153

IUPAC(3S,4S)-1-(3-methyl-4-oxoquinazoline-7-carbonyl)-4-propylpyrrolidine-3-carboxylic acid
SMILESCCC[C@@H]1CN(C(=O)c2ccc3c(=O)n(C)cnc3c2)C[C@H]1C(=O)O
InChIInChI=1S/C18H21N3O4/c1-3-4-12-8-21(9-14(12)18(24)25)16(22)11-5-6-13-15(7-11)19-10-20(2)17(13)23/h5-7,10,12,14H,3-4,8-9H2,1-2H3,(H,24,25)/t12-,14-/m1/s1
InChIKeyHQNHRLYMGUGEPH-TZMCWYRMSA-N
MW343.38 g/mol
LogP1.51
Rot. Bonds4

About (3S,4S)-1-(3-methyl-4-oxoquinazoline-7-carbonyl)-4-propylpyrrolidine-3-carboxylic acid

(3S,4S)-1-(3-methyl-4-oxoquinazoline-7-carbonyl)-4-propylpyrrolidine-3-carboxylic acid (PubChem CID 70725153) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is (3S,4S)-1-(3-methyl-4-oxoquinazoline-7-carbonyl)-4-propylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(3-methyl-4-oxoquinazoline-7-carbonyl)-4-propylpyrrolidine-3-carboxylic acid
PubChem CID70725153
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name(3S,4S)-1-(3-methyl-4-oxoquinazoline-7-carbonyl)-4-propylpyrrolidine-3-carboxylic acid
SMILESCCC[C@@H]1CN(C(=O)c2ccc3c(=O)n(C)cnc3c2)C[C@H]1C(=O)O
InChIInChI=1S/C18H21N3O4/c1-3-4-12-8-21(9-14(12)18(24)25)16(22)11-5-6-13-15(7-11)19-10-20(2)17(13)23/h5-7,10,12,14H,3-4,8-9H2,1-2H3,(H,24,25)/t12-,14-/m1/s1
InChIKeyHQNHRLYMGUGEPH-TZMCWYRMSA-N
XLogP1.51
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)-3-methylquinazolin-4-one
CID 56740493
7-[3-(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-3-methylquinazolin-4-one
CID 56702148
3-methyl-7-[(3R)-3-(3-methylphenyl)piperidine-1-carbonyl]quinazolin-4-one
CID 96581445
7-[3-[2-(2-fluorophenyl)ethyl]piperidine-1-carbonyl]-3-methylquinazolin-4-one
CID 56878661
(2S,4S)-4-amino-N-ethyl-1-(3-methyl-4-oxoquinazoline-7-carbonyl)pyrrolidine-2-carboxamide
CID 70729975
7-[(2R)-2-(3-methoxypropyl)piperidine-1-carbonyl]-3-methylquinazolin-4-one
CID 97144465
1-(2-ethoxypyridine-3-carbonyl)-4-propylpyrrolidine-3-carboxylic acid
CID 156603768
(5S)-9-(3-methyl-4-oxoquinazoline-7-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 95724265
N-[(3S,4R)-1-(2H-benzotriazole-5-carbonyl)-4-propylpyrrolidin-3-yl]methanesulfonamide
CID 70774223
(3S,4S)-1-(2-cyclopropyl-6-oxo-1H-pyrimidine-5-carbonyl)-4-propylpyrrolidine-3-carboxylic acid
CID 86282963
7-[2-(1-hydroxycyclopropyl)pyrrolidine-1-carbonyl]-3-methylquinazolin-4-one
CID 138382545
3-methyl-7-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-ene-9-carbonyl)quinazolin-4-one
CID 135104063

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(3-methyl-4-oxoquinazoline-7-carbonyl)-4-propylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(3-methyl-4-oxoquinazoline-7-carbonyl)-4-propylpyrrolidine-3-carboxylic acid (CID 70725153) is (3S,4S)-1-(3-methyl-4-oxoquinazoline-7-carbonyl)-4-propylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(3-methyl-4-oxoquinazoline-7-carbonyl)-4-propylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(3-methyl-4-oxoquinazoline-7-carbonyl)-4-propylpyrrolidine-3-carboxylic acid is CCC[C@@H]1CN(C(=O)c2ccc3c(=O)n(C)cnc3c2)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4S)-1-(3-methyl-4-oxoquinazoline-7-carbonyl)-4-propylpyrrolidine-3-carboxylic acid?
The InChIKey is HQNHRLYMGUGEPH-TZMCWYRMSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-3-4-12-8-21(9-14(12)18(24)25)16(22)11-5-6-13-15(7-11)19-10-20(2)17(13)23/h5-7,10,12,14H,3-4,8-9H2,1-2H3,(H,24,25)/t12-,14-/m1/s1.
What are the key properties of (3S,4S)-1-(3-methyl-4-oxoquinazoline-7-carbonyl)-4-propylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-(3-methyl-4-oxoquinazoline-7-carbonyl)-4-propylpyrrolidine-3-carboxylic acid has a molecular weight of 343.38 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(3-methyl-4-oxoquinazoline-7-carbonyl)-4-propylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70725153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).