8-[(3S)-3-aminopyrrolidin-1-yl]-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid

C18H21N3O3 — CID 56959108

IUPAC8-[(3S)-3-aminopyrrolidin-1-yl]-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid
SMILESCc1c(N2CC[C@H](N)C2)ccn2c(=O)c(C(=O)O)cc(C3CC3)c12
InChIInChI=1S/C18H21N3O3/c1-10-15(20-6-4-12(19)9-20)5-7-21-16(10)13(11-2-3-11)8-14(17(21)22)18(23)24/h5,7-8,11-12H,2-4,6,9,19H2,1H3,(H,23,24)/t12-/m0/s1
InChIKeyVYLWVLDAOOOCKQ-LBPRGKRZSA-N
MW327.38 g/mol
LogP1.72
Rot. Bonds3

About 8-[(3S)-3-aminopyrrolidin-1-yl]-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid

8-[(3S)-3-aminopyrrolidin-1-yl]-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid (PubChem CID 56959108) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 8-[(3S)-3-aminopyrrolidin-1-yl]-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid.

Molecular Properties

Compound Name8-[(3S)-3-aminopyrrolidin-1-yl]-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid
PubChem CID56959108
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name8-[(3S)-3-aminopyrrolidin-1-yl]-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid
SMILESCc1c(N2CC[C@H](N)C2)ccn2c(=O)c(C(=O)O)cc(C3CC3)c12
InChIInChI=1S/C18H21N3O3/c1-10-15(20-6-4-12(19)9-20)5-7-21-16(10)13(11-2-3-11)8-14(17(21)22)18(23)24/h5,7-8,11-12H,2-4,6,9,19H2,1H3,(H,23,24)/t12-/m0/s1
InChIKeyVYLWVLDAOOOCKQ-LBPRGKRZSA-N
XLogP1.72
TPSA88.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-[(3S)-3-aminopyrrolidin-1-yl]-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid?
The IUPAC name of 8-[(3S)-3-aminopyrrolidin-1-yl]-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid (CID 56959108) is 8-[(3S)-3-aminopyrrolidin-1-yl]-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid.
What is the SMILES notation for 8-[(3S)-3-aminopyrrolidin-1-yl]-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid?
The canonical SMILES for 8-[(3S)-3-aminopyrrolidin-1-yl]-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid is Cc1c(N2CC[C@H](N)C2)ccn2c(=O)c(C(=O)O)cc(C3CC3)c12.
What is the InChIKey of 8-[(3S)-3-aminopyrrolidin-1-yl]-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid?
The InChIKey is VYLWVLDAOOOCKQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-10-15(20-6-4-12(19)9-20)5-7-21-16(10)13(11-2-3-11)8-14(17(21)22)18(23)24/h5,7-8,11-12H,2-4,6,9,19H2,1H3,(H,23,24)/t12-/m0/s1.
What are the key properties of 8-[(3S)-3-aminopyrrolidin-1-yl]-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid?
8-[(3S)-3-aminopyrrolidin-1-yl]-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid has a molecular weight of 327.38 g/mol, XLogP of 1.72, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3S)-3-aminopyrrolidin-1-yl]-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid is sourced from PubChem (CID 56959108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).