8-[4-(aminomethyl)thiophen-2-yl]-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid

C19H18N2O3S — CID 21104473

IUPAC8-[4-(aminomethyl)thiophen-2-yl]-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid
SMILESCc1c(-c2cc(CN)cs2)ccn2c(=O)c(C(=O)O)cc(C3CC3)c12
InChIInChI=1S/C19H18N2O3S/c1-10-13(16-6-11(8-20)9-25-16)4-5-21-17(10)14(12-2-3-12)7-15(18(21)22)19(23)24/h4-7,9,12H,2-3,8,20H2,1H3,(H,23,24)
InChIKeyYJTFRNGDUXLXHX-UHFFFAOYSA-N
MW354.43 g/mol
LogP3.37
Rot. Bonds4

About 8-[4-(aminomethyl)thiophen-2-yl]-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid

8-[4-(aminomethyl)thiophen-2-yl]-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid (PubChem CID 21104473) has the molecular formula C19H18N2O3S and a molecular weight of 354.43 g/mol. Its IUPAC name is 8-[4-(aminomethyl)thiophen-2-yl]-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid.

Molecular Properties

Compound Name8-[4-(aminomethyl)thiophen-2-yl]-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid
PubChem CID21104473
Molecular FormulaC19H18N2O3S
Molecular Weight354.43 g/mol
Exact Mass354.10
IUPAC Name8-[4-(aminomethyl)thiophen-2-yl]-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid
SMILESCc1c(-c2cc(CN)cs2)ccn2c(=O)c(C(=O)O)cc(C3CC3)c12
InChIInChI=1S/C19H18N2O3S/c1-10-13(16-6-11(8-20)9-25-16)4-5-21-17(10)14(12-2-3-12)7-15(18(21)22)19(23)24/h4-7,9,12H,2-3,8,20H2,1H3,(H,23,24)
InChIKeyYJTFRNGDUXLXHX-UHFFFAOYSA-N
XLogP3.37
TPSA84.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-[4-(aminomethyl)thiophen-2-yl]-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid?
The IUPAC name of 8-[4-(aminomethyl)thiophen-2-yl]-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid (CID 21104473) is 8-[4-(aminomethyl)thiophen-2-yl]-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid.
What is the SMILES notation for 8-[4-(aminomethyl)thiophen-2-yl]-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid?
The canonical SMILES for 8-[4-(aminomethyl)thiophen-2-yl]-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid is Cc1c(-c2cc(CN)cs2)ccn2c(=O)c(C(=O)O)cc(C3CC3)c12.
What is the InChIKey of 8-[4-(aminomethyl)thiophen-2-yl]-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid?
The InChIKey is YJTFRNGDUXLXHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3S/c1-10-13(16-6-11(8-20)9-25-16)4-5-21-17(10)14(12-2-3-12)7-15(18(21)22)19(23)24/h4-7,9,12H,2-3,8,20H2,1H3,(H,23,24).
What are the key properties of 8-[4-(aminomethyl)thiophen-2-yl]-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid?
8-[4-(aminomethyl)thiophen-2-yl]-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid has a molecular weight of 354.43 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(aminomethyl)thiophen-2-yl]-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid is sourced from PubChem (CID 21104473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).