8-[4-(1-aminoethyl)phenyl]-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid

C22H22N2O3 — CID 21104466

IUPAC8-[4-(1-aminoethyl)phenyl]-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid
SMILESCc1c(-c2ccc(C(C)N)cc2)ccn2c(=O)c(C(=O)O)cc(C3CC3)c12
InChIInChI=1S/C22H22N2O3/c1-12-17(15-5-3-14(4-6-15)13(2)23)9-10-24-20(12)18(16-7-8-16)11-19(21(24)25)22(26)27/h3-6,9-11,13,16H,7-8,23H2,1-2H3,(H,26,27)
InChIKeyPOHSPPGRXMPYGZ-UHFFFAOYSA-N
MW362.43 g/mol
LogP3.87
Rot. Bonds4

About 8-[4-(1-aminoethyl)phenyl]-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid

8-[4-(1-aminoethyl)phenyl]-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid (PubChem CID 21104466) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is 8-[4-(1-aminoethyl)phenyl]-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid.

Molecular Properties

Compound Name8-[4-(1-aminoethyl)phenyl]-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid
PubChem CID21104466
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC Name8-[4-(1-aminoethyl)phenyl]-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid
SMILESCc1c(-c2ccc(C(C)N)cc2)ccn2c(=O)c(C(=O)O)cc(C3CC3)c12
InChIInChI=1S/C22H22N2O3/c1-12-17(15-5-3-14(4-6-15)13(2)23)9-10-24-20(12)18(16-7-8-16)11-19(21(24)25)22(26)27/h3-6,9-11,13,16H,7-8,23H2,1-2H3,(H,26,27)
InChIKeyPOHSPPGRXMPYGZ-UHFFFAOYSA-N
XLogP3.87
TPSA84.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

8-(4-carbamoylphenyl)-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid
CID 21104474
1-cyclopropyl-8-(4-hydroxyphenyl)-9-methyl-4-oxoquinolizine-3-carboxylic acid
CID 56959244
8-(4-chlorophenyl)-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid
CID 56959243
8-[4-(aminomethyl)phenyl]-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid
CID 23019686
1-cyclopropyl-9-methyl-4-oxo-8-(1H-pyrrol-3-yl)quinolizine-3-carboxylic acid
CID 56959240
8-(6-amino-5-methyl-3-pyridinyl)-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid
CID 88925546
8-(4-amino-3-ethanimidoylphenyl)-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid
CID 134447639
1-cyclopropyl-9-methyl-8-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-4-oxoquinolizine-3-carboxylic acid
CID 87223471
1-cyclopropyl-8-(2,3-dihydro-1H-indol-5-yl)-9-methyl-4-oxoquinolizine-3-carboxylic acid;hydrochloride
CID 88925639
1-cyclopropyl-8-[3-(ethylamino)phenyl]-9-methyl-4-oxoquinolizine-3-carboxylic acid
CID 21104438
ethyl 1-cyclopropyl-9-methyl-8-[4-(methylamino)phenyl]-4-oxoquinolizine-3-carboxylate
CID 23019684
8-[4-(aminomethyl)thiophen-2-yl]-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid
CID 21104473

Frequently Asked Questions

What is the IUPAC name of 8-[4-(1-aminoethyl)phenyl]-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid?
The IUPAC name of 8-[4-(1-aminoethyl)phenyl]-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid (CID 21104466) is 8-[4-(1-aminoethyl)phenyl]-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid.
What is the SMILES notation for 8-[4-(1-aminoethyl)phenyl]-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid?
The canonical SMILES for 8-[4-(1-aminoethyl)phenyl]-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid is Cc1c(-c2ccc(C(C)N)cc2)ccn2c(=O)c(C(=O)O)cc(C3CC3)c12.
What is the InChIKey of 8-[4-(1-aminoethyl)phenyl]-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid?
The InChIKey is POHSPPGRXMPYGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3/c1-12-17(15-5-3-14(4-6-15)13(2)23)9-10-24-20(12)18(16-7-8-16)11-19(21(24)25)22(26)27/h3-6,9-11,13,16H,7-8,23H2,1-2H3,(H,26,27).
What are the key properties of 8-[4-(1-aminoethyl)phenyl]-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid?
8-[4-(1-aminoethyl)phenyl]-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid has a molecular weight of 362.43 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(1-aminoethyl)phenyl]-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid is sourced from PubChem (CID 21104466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).