8-[(3S)-3-aminopiperidin-1-yl]-1-ethyl-9-methoxy-4-oxoquinolizine-3-carboxylic acid

C18H23N3O4 — CID 59033360

IUPAC8-[(3S)-3-aminopiperidin-1-yl]-1-ethyl-9-methoxy-4-oxoquinolizine-3-carboxylic acid
SMILESCCc1cc(C(=O)O)c(=O)n2ccc(N3CCC[C@H](N)C3)c(OC)c12
InChIInChI=1S/C18H23N3O4/c1-3-11-9-13(18(23)24)17(22)21-8-6-14(16(25-2)15(11)21)20-7-4-5-12(19)10-20/h6,8-9,12H,3-5,7,10,19H2,1-2H3,(H,23,24)/t12-/m0/s1
InChIKeyKYDBETLXNZTXAQ-LBPRGKRZSA-N
MW345.40 g/mol
LogP1.50
Rot. Bonds4

About 8-[(3S)-3-aminopiperidin-1-yl]-1-ethyl-9-methoxy-4-oxoquinolizine-3-carboxylic acid

8-[(3S)-3-aminopiperidin-1-yl]-1-ethyl-9-methoxy-4-oxoquinolizine-3-carboxylic acid (PubChem CID 59033360) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is 8-[(3S)-3-aminopiperidin-1-yl]-1-ethyl-9-methoxy-4-oxoquinolizine-3-carboxylic acid.

Molecular Properties

Compound Name8-[(3S)-3-aminopiperidin-1-yl]-1-ethyl-9-methoxy-4-oxoquinolizine-3-carboxylic acid
PubChem CID59033360
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Name8-[(3S)-3-aminopiperidin-1-yl]-1-ethyl-9-methoxy-4-oxoquinolizine-3-carboxylic acid
SMILESCCc1cc(C(=O)O)c(=O)n2ccc(N3CCC[C@H](N)C3)c(OC)c12
InChIInChI=1S/C18H23N3O4/c1-3-11-9-13(18(23)24)17(22)21-8-6-14(16(25-2)15(11)21)20-7-4-5-12(19)10-20/h6,8-9,12H,3-5,7,10,19H2,1-2H3,(H,23,24)/t12-/m0/s1
InChIKeyKYDBETLXNZTXAQ-LBPRGKRZSA-N
XLogP1.50
TPSA97.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-[(3S)-3-aminopiperidin-1-yl]-1-ethyl-9-methoxy-4-oxoquinolizine-3-carboxylic acid?
The IUPAC name of 8-[(3S)-3-aminopiperidin-1-yl]-1-ethyl-9-methoxy-4-oxoquinolizine-3-carboxylic acid (CID 59033360) is 8-[(3S)-3-aminopiperidin-1-yl]-1-ethyl-9-methoxy-4-oxoquinolizine-3-carboxylic acid.
What is the SMILES notation for 8-[(3S)-3-aminopiperidin-1-yl]-1-ethyl-9-methoxy-4-oxoquinolizine-3-carboxylic acid?
The canonical SMILES for 8-[(3S)-3-aminopiperidin-1-yl]-1-ethyl-9-methoxy-4-oxoquinolizine-3-carboxylic acid is CCc1cc(C(=O)O)c(=O)n2ccc(N3CCC[C@H](N)C3)c(OC)c12.
What is the InChIKey of 8-[(3S)-3-aminopiperidin-1-yl]-1-ethyl-9-methoxy-4-oxoquinolizine-3-carboxylic acid?
The InChIKey is KYDBETLXNZTXAQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H23N3O4/c1-3-11-9-13(18(23)24)17(22)21-8-6-14(16(25-2)15(11)21)20-7-4-5-12(19)10-20/h6,8-9,12H,3-5,7,10,19H2,1-2H3,(H,23,24)/t12-/m0/s1.
What are the key properties of 8-[(3S)-3-aminopiperidin-1-yl]-1-ethyl-9-methoxy-4-oxoquinolizine-3-carboxylic acid?
8-[(3S)-3-aminopiperidin-1-yl]-1-ethyl-9-methoxy-4-oxoquinolizine-3-carboxylic acid has a molecular weight of 345.40 g/mol, XLogP of 1.50, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3S)-3-aminopiperidin-1-yl]-1-ethyl-9-methoxy-4-oxoquinolizine-3-carboxylic acid is sourced from PubChem (CID 59033360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).