2-[4-(4-oxo-3H-quinazolin-2-yl)butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid

C20H23N3O4 — CID 137168934

IUPAC2-[4-(4-oxo-3H-quinazolin-2-yl)butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESO=C(O)C1C2CCCC2CN1C(=O)CCCc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C20H23N3O4/c24-17(23-11-12-5-3-7-13(12)18(23)20(26)27)10-4-9-16-21-15-8-2-1-6-14(15)19(25)22-16/h1-2,6,8,12-13,18H,3-5,7,9-11H2,(H,26,27)(H,21,22,25)
InChIKeyMDWWZKJFLOKGSN-UHFFFAOYSA-N
MW369.42 g/mol
LogP1.96
Rot. Bonds5

About 2-[4-(4-oxo-3H-quinazolin-2-yl)butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid

2-[4-(4-oxo-3H-quinazolin-2-yl)butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (PubChem CID 137168934) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is 2-[4-(4-oxo-3H-quinazolin-2-yl)butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2-[4-(4-oxo-3H-quinazolin-2-yl)butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
PubChem CID137168934
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Name2-[4-(4-oxo-3H-quinazolin-2-yl)butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESO=C(O)C1C2CCCC2CN1C(=O)CCCc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C20H23N3O4/c24-17(23-11-12-5-3-7-13(12)18(23)20(26)27)10-4-9-16-21-15-8-2-1-6-14(15)19(25)22-16/h1-2,6,8,12-13,18H,3-5,7,9-11H2,(H,26,27)(H,21,22,25)
InChIKeyMDWWZKJFLOKGSN-UHFFFAOYSA-N
XLogP1.96
TPSA103.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[4-(4-oxo-3H-quinazolin-2-yl)butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[4-[3-(dimethylamino)-2-methylpyrrolidin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one
CID 136545155
[(2R,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 4-(4-oxo-3H-quinazolin-2-yl)butanoate
CID 136803505
2-[4-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-oxobutyl]-3H-quinazolin-4-one;hydrochloride
CID 137078552
2-[4-[(2S)-2-methylmorpholin-4-yl]-4-oxobutyl]-3H-quinazolin-4-one
CID 135933709
1-[4-(4-oxo-3H-quinazolin-2-yl)butanoyl]-N-phenylpiperidine-3-carboxamide
CID 137316079
2-[4-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-4-oxobutyl]-3H-quinazolin-4-one
CID 135639757
oxolan-2-ylmethyl 4-(4-oxo-3H-quinazolin-2-yl)butanoate
CID 137300052
2-[4-[4-(4-hydroxybenzoyl)piperidin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one
CID 135949295
2-pentanoyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102890157
N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-(4-oxo-3H-quinazolin-2-yl)butanamide
CID 135904863
2-[4-[4-(2,1-benzoxazol-3-yl)piperazin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one
CID 136628924
N-cyclohexyl-4-(4-oxo-3H-quinazolin-2-yl)butanamide;1H-pyridin-4-one
CID 144584648

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-oxo-3H-quinazolin-2-yl)butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The IUPAC name of 2-[4-(4-oxo-3H-quinazolin-2-yl)butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (CID 137168934) is 2-[4-(4-oxo-3H-quinazolin-2-yl)butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 2-[4-(4-oxo-3H-quinazolin-2-yl)butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The canonical SMILES for 2-[4-(4-oxo-3H-quinazolin-2-yl)butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is O=C(O)C1C2CCCC2CN1C(=O)CCCc1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of 2-[4-(4-oxo-3H-quinazolin-2-yl)butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The InChIKey is MDWWZKJFLOKGSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4/c24-17(23-11-12-5-3-7-13(12)18(23)20(26)27)10-4-9-16-21-15-8-2-1-6-14(15)19(25)22-16/h1-2,6,8,12-13,18H,3-5,7,9-11H2,(H,26,27)(H,21,22,25).
What are the key properties of 2-[4-(4-oxo-3H-quinazolin-2-yl)butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
2-[4-(4-oxo-3H-quinazolin-2-yl)butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid has a molecular weight of 369.42 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-oxo-3H-quinazolin-2-yl)butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 137168934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).