8-(4-carbamoylphenyl)-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid

C21H18N2O4 — CID 21104474

IUPAC8-(4-carbamoylphenyl)-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid
SMILESCc1c(-c2ccc(C(N)=O)cc2)ccn2c(=O)c(C(=O)O)cc(C3CC3)c12
InChIInChI=1S/C21H18N2O4/c1-11-15(12-4-6-14(7-5-12)19(22)24)8-9-23-18(11)16(13-2-3-13)10-17(20(23)25)21(26)27/h4-10,13H,2-3H2,1H3,(H2,22,24)(H,26,27)
InChIKeyCWVUUUKDWDBKLA-UHFFFAOYSA-N
MW362.39 g/mol
LogP2.95
Rot. Bonds4

About 8-(4-carbamoylphenyl)-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid

8-(4-carbamoylphenyl)-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid (PubChem CID 21104474) has the molecular formula C21H18N2O4 and a molecular weight of 362.39 g/mol. Its IUPAC name is 8-(4-carbamoylphenyl)-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid.

Molecular Properties

Compound Name8-(4-carbamoylphenyl)-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid
PubChem CID21104474
Molecular FormulaC21H18N2O4
Molecular Weight362.39 g/mol
Exact Mass362.13
IUPAC Name8-(4-carbamoylphenyl)-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid
SMILESCc1c(-c2ccc(C(N)=O)cc2)ccn2c(=O)c(C(=O)O)cc(C3CC3)c12
InChIInChI=1S/C21H18N2O4/c1-11-15(12-4-6-14(7-5-12)19(22)24)8-9-23-18(11)16(13-2-3-13)10-17(20(23)25)21(26)27/h4-10,13H,2-3H2,1H3,(H2,22,24)(H,26,27)
InChIKeyCWVUUUKDWDBKLA-UHFFFAOYSA-N
XLogP2.95
TPSA101.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-(4-carbamoylphenyl)-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid?
The IUPAC name of 8-(4-carbamoylphenyl)-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid (CID 21104474) is 8-(4-carbamoylphenyl)-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid.
What is the SMILES notation for 8-(4-carbamoylphenyl)-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid?
The canonical SMILES for 8-(4-carbamoylphenyl)-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid is Cc1c(-c2ccc(C(N)=O)cc2)ccn2c(=O)c(C(=O)O)cc(C3CC3)c12.
What is the InChIKey of 8-(4-carbamoylphenyl)-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid?
The InChIKey is CWVUUUKDWDBKLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4/c1-11-15(12-4-6-14(7-5-12)19(22)24)8-9-23-18(11)16(13-2-3-13)10-17(20(23)25)21(26)27/h4-10,13H,2-3H2,1H3,(H2,22,24)(H,26,27).
What are the key properties of 8-(4-carbamoylphenyl)-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid?
8-(4-carbamoylphenyl)-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid has a molecular weight of 362.39 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-carbamoylphenyl)-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid is sourced from PubChem (CID 21104474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).