(3S)-3-[3-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-4-oxoquinazolin-6-yl]oxypyrrolidine-1-carboxylic acid

C24H24N4O5 — CID 66919096

IUPAC(3S)-3-[3-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-4-oxoquinazolin-6-yl]oxypyrrolidine-1-carboxylic acid
SMILESCc1ccc(C(=O)NC2CC2)cc1-n1cnc2ccc(O[C@H]3CCN(C(=O)O)C3)cc2c1=O
InChIInChI=1S/C24H24N4O5/c1-14-2-3-15(22(29)26-16-4-5-16)10-21(14)28-13-25-20-7-6-17(11-19(20)23(28)30)33-18-8-9-27(12-18)24(31)32/h2-3,6-7,10-11,13,16,18H,4-5,8-9,12H2,1H3,(H,26,29)(H,31,32)/t18-/m0/s1
InChIKeyJUOIWPOBVWZRMD-SFHVURJKSA-N
MW448.48 g/mol
LogP2.72
Rot. Bonds5

About (3S)-3-[3-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-4-oxoquinazolin-6-yl]oxypyrrolidine-1-carboxylic acid

(3S)-3-[3-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-4-oxoquinazolin-6-yl]oxypyrrolidine-1-carboxylic acid (PubChem CID 66919096) has the molecular formula C24H24N4O5 and a molecular weight of 448.48 g/mol. Its IUPAC name is (3S)-3-[3-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-4-oxoquinazolin-6-yl]oxypyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[3-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-4-oxoquinazolin-6-yl]oxypyrrolidine-1-carboxylic acid
PubChem CID66919096
Molecular FormulaC24H24N4O5
Molecular Weight448.48 g/mol
Exact Mass448.17
IUPAC Name(3S)-3-[3-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-4-oxoquinazolin-6-yl]oxypyrrolidine-1-carboxylic acid
SMILESCc1ccc(C(=O)NC2CC2)cc1-n1cnc2ccc(O[C@H]3CCN(C(=O)O)C3)cc2c1=O
InChIInChI=1S/C24H24N4O5/c1-14-2-3-15(22(29)26-16-4-5-16)10-21(14)28-13-25-20-7-6-17(11-19(20)23(28)30)33-18-8-9-27(12-18)24(31)32/h2-3,6-7,10-11,13,16,18H,4-5,8-9,12H2,1H3,(H,26,29)(H,31,32)/t18-/m0/s1
InChIKeyJUOIWPOBVWZRMD-SFHVURJKSA-N
XLogP2.72
TPSA113.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S)-3-[3-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-4-oxoquinazolin-6-yl]oxypyrrolidine-1-carboxylic acid with MolForge

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Related Compounds

N-cyclopropyl-4-methyl-3-[6-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-oxoquinazolin-3-yl]benzamide
CID 66918958
N-cyclopropyl-4-methyl-3-[6-(1-methylpiperidin-4-yl)oxy-4-oxoquinazolin-3-yl]benzamide
CID 11316420
N-cyclopropyl-3-[6-[(3R)-1-(cyclopropylmethyl)pyrrolidin-3-yl]oxy-4-oxoquinazolin-3-yl]-4-methylbenzamide
CID 66918975
N-cyclopropyl-3-[6-[(3S)-1-(cyclopropylmethyl)pyrrolidin-3-yl]oxy-4-oxoquinazolin-3-yl]-4-methylbenzamide
CID 66918995
tert-butyl [3-[3-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-4-oxoquinazolin-6-yl]oxypyrrolidin-1-yl] carbonate
CID 66918887
N-cyclopropyl-3-[6-[1-(2-hydroxypropyl)piperidin-4-yl]oxy-4-oxoquinazolin-3-yl]-4-methylbenzamide
CID 66918938
3-[6-(2-acetamidoethoxy)-4-oxoquinazolin-3-yl]-N-cyclopropyl-4-methylbenzamide
CID 66919080
N-cyclopropyl-3-[6-[2-[2-methoxyethyl(propan-2-yl)amino]ethoxy]-4-oxoquinazolin-3-yl]-4-methylbenzamide
CID 66918846
N-cyclopropyl-3-[6-(2-imidazol-1-ylethoxy)-4-oxoquinazolin-3-yl]-4-methylbenzamide
CID 66918934
N-cyclopropyl-4-methyl-3-[6-[(3S)-3-methylpiperazin-1-yl]-4-oxoquinazolin-3-yl]benzamide
CID 11350585
N-cyclopropyl-4-methyl-3-[6-[2-[methyl(pyridin-2-ylmethyl)amino]ethoxy]-4-oxoquinazolin-3-yl]benzamide
CID 11237052
N-cyclopropyl-3-[6-[2-(dimethylamino)ethylsulfonyl]-4-oxoquinazolin-3-yl]-4-methylbenzamide
CID 66918993

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-4-oxoquinazolin-6-yl]oxypyrrolidine-1-carboxylic acid?
The IUPAC name of (3S)-3-[3-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-4-oxoquinazolin-6-yl]oxypyrrolidine-1-carboxylic acid (CID 66919096) is (3S)-3-[3-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-4-oxoquinazolin-6-yl]oxypyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3S)-3-[3-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-4-oxoquinazolin-6-yl]oxypyrrolidine-1-carboxylic acid?
The canonical SMILES for (3S)-3-[3-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-4-oxoquinazolin-6-yl]oxypyrrolidine-1-carboxylic acid is Cc1ccc(C(=O)NC2CC2)cc1-n1cnc2ccc(O[C@H]3CCN(C(=O)O)C3)cc2c1=O.
What is the InChIKey of (3S)-3-[3-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-4-oxoquinazolin-6-yl]oxypyrrolidine-1-carboxylic acid?
The InChIKey is JUOIWPOBVWZRMD-SFHVURJKSA-N. The full InChI is InChI=1S/C24H24N4O5/c1-14-2-3-15(22(29)26-16-4-5-16)10-21(14)28-13-25-20-7-6-17(11-19(20)23(28)30)33-18-8-9-27(12-18)24(31)32/h2-3,6-7,10-11,13,16,18H,4-5,8-9,12H2,1H3,(H,26,29)(H,31,32)/t18-/m0/s1.
What are the key properties of (3S)-3-[3-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-4-oxoquinazolin-6-yl]oxypyrrolidine-1-carboxylic acid?
(3S)-3-[3-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-4-oxoquinazolin-6-yl]oxypyrrolidine-1-carboxylic acid has a molecular weight of 448.48 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-4-oxoquinazolin-6-yl]oxypyrrolidine-1-carboxylic acid is sourced from PubChem (CID 66919096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).