(3S)-1-[4-(2-methyl-4-oxoquinazolin-3-yl)butanoyl]pyrrolidine-3-carboxamide

C18H22N4O3 — CID 94512727

IUPAC(3S)-1-[4-(2-methyl-4-oxoquinazolin-3-yl)butanoyl]pyrrolidine-3-carboxamide
SMILESCc1nc2ccccc2c(=O)n1CCCC(=O)N1CC[C@H](C(N)=O)C1
InChIInChI=1S/C18H22N4O3/c1-12-20-15-6-3-2-5-14(15)18(25)22(12)9-4-7-16(23)21-10-8-13(11-21)17(19)24/h2-3,5-6,13H,4,7-11H2,1H3,(H2,19,24)/t13-/m0/s1
InChIKeySKHPATMIWXGXOR-ZDUSSCGKSA-N
MW342.40 g/mol
LogP0.82
Rot. Bonds5

About (3S)-1-[4-(2-methyl-4-oxoquinazolin-3-yl)butanoyl]pyrrolidine-3-carboxamide

(3S)-1-[4-(2-methyl-4-oxoquinazolin-3-yl)butanoyl]pyrrolidine-3-carboxamide (PubChem CID 94512727) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is (3S)-1-[4-(2-methyl-4-oxoquinazolin-3-yl)butanoyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[4-(2-methyl-4-oxoquinazolin-3-yl)butanoyl]pyrrolidine-3-carboxamide
PubChem CID94512727
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name(3S)-1-[4-(2-methyl-4-oxoquinazolin-3-yl)butanoyl]pyrrolidine-3-carboxamide
SMILESCc1nc2ccccc2c(=O)n1CCCC(=O)N1CC[C@H](C(N)=O)C1
InChIInChI=1S/C18H22N4O3/c1-12-20-15-6-3-2-5-14(15)18(25)22(12)9-4-7-16(23)21-10-8-13(11-21)17(19)24/h2-3,5-6,13H,4,7-11H2,1H3,(H2,19,24)/t13-/m0/s1
InChIKeySKHPATMIWXGXOR-ZDUSSCGKSA-N
XLogP0.82
TPSA98.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-[(3R)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]-4-oxobutyl]-2-methylquinazolin-4-one
CID 95269637
3-[3-[(3S)-3-(azepane-1-carbonyl)piperidin-1-yl]-3-oxopropyl]-2-methylquinazolin-4-one
CID 92565221
3-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-oxoethyl]-2-methylquinazolin-4-one
CID 96543678
(3R)-1-[2-(3-ethyl-2,4-dioxoquinazolin-1-yl)acetyl]pyrrolidine-3-carboxamide
CID 94512675
N-tert-butyl-4-(2-methyl-4-oxoquinazolin-3-yl)butanamide
CID 54672499
1-[2-(4-methyl-1-oxophthalazin-2-yl)acetyl]piperidine-3-carboxamide
CID 51075869
2-ethyl-3-[(1-hexanoylpiperidin-4-yl)methyl]quinazolin-4-one
CID 42715373
2-methyl-3-(3-piperidin-4-ylpropyl)quinazolin-4-one
CID 20717835
2-methyl-3-[3-(methylamino)propyl]quinazolin-4-one
CID 30370658
1-[3-[1-(4-fluorophenyl)-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanoyl]piperidine-4-carboxamide
CID 16882684
(3R)-1-[2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylacetyl]piperidine-3-carboxamide
CID 8981662
ethyl 1-[2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetyl]piperidine-3-carboxylate
CID 55309223

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-(2-methyl-4-oxoquinazolin-3-yl)butanoyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-[4-(2-methyl-4-oxoquinazolin-3-yl)butanoyl]pyrrolidine-3-carboxamide (CID 94512727) is (3S)-1-[4-(2-methyl-4-oxoquinazolin-3-yl)butanoyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[4-(2-methyl-4-oxoquinazolin-3-yl)butanoyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-[4-(2-methyl-4-oxoquinazolin-3-yl)butanoyl]pyrrolidine-3-carboxamide is Cc1nc2ccccc2c(=O)n1CCCC(=O)N1CC[C@H](C(N)=O)C1.
What is the InChIKey of (3S)-1-[4-(2-methyl-4-oxoquinazolin-3-yl)butanoyl]pyrrolidine-3-carboxamide?
The InChIKey is SKHPATMIWXGXOR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-12-20-15-6-3-2-5-14(15)18(25)22(12)9-4-7-16(23)21-10-8-13(11-21)17(19)24/h2-3,5-6,13H,4,7-11H2,1H3,(H2,19,24)/t13-/m0/s1.
What are the key properties of (3S)-1-[4-(2-methyl-4-oxoquinazolin-3-yl)butanoyl]pyrrolidine-3-carboxamide?
(3S)-1-[4-(2-methyl-4-oxoquinazolin-3-yl)butanoyl]pyrrolidine-3-carboxamide has a molecular weight of 342.40 g/mol, XLogP of 0.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-(2-methyl-4-oxoquinazolin-3-yl)butanoyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 94512727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).