1-cyclopropyl-9-methyl-8-[4-(methylamino)-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl]-4-oxoquinolizine-3-carboxylic acid

C22H23N3O3S — CID 139917111

IUPAC1-cyclopropyl-9-methyl-8-[4-(methylamino)-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl]-4-oxoquinolizine-3-carboxylic acid
SMILESCNC1NCCc2sc(-c3ccn4c(=O)c(C(=O)O)cc(C5CC5)c4c3C)cc21
InChIInChI=1S/C22H23N3O3S/c1-11-13(18-10-15-17(29-18)5-7-24-20(15)23-2)6-8-25-19(11)14(12-3-4-12)9-16(21(25)26)22(27)28/h6,8-10,12,20,23-24H,3-5,7H2,1-2H3,(H,27,28)
InChIKeyGFYJWOQPPCCVDM-UHFFFAOYSA-N
MW409.51 g/mol
LogP3.28
Rot. Bonds4

About 1-cyclopropyl-9-methyl-8-[4-(methylamino)-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl]-4-oxoquinolizine-3-carboxylic acid

1-cyclopropyl-9-methyl-8-[4-(methylamino)-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl]-4-oxoquinolizine-3-carboxylic acid (PubChem CID 139917111) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is 1-cyclopropyl-9-methyl-8-[4-(methylamino)-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl]-4-oxoquinolizine-3-carboxylic acid.

Molecular Properties

Compound Name1-cyclopropyl-9-methyl-8-[4-(methylamino)-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl]-4-oxoquinolizine-3-carboxylic acid
PubChem CID139917111
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC Name1-cyclopropyl-9-methyl-8-[4-(methylamino)-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl]-4-oxoquinolizine-3-carboxylic acid
SMILESCNC1NCCc2sc(-c3ccn4c(=O)c(C(=O)O)cc(C5CC5)c4c3C)cc21
InChIInChI=1S/C22H23N3O3S/c1-11-13(18-10-15-17(29-18)5-7-24-20(15)23-2)6-8-25-19(11)14(12-3-4-12)9-16(21(25)26)22(27)28/h6,8-10,12,20,23-24H,3-5,7H2,1-2H3,(H,27,28)
InChIKeyGFYJWOQPPCCVDM-UHFFFAOYSA-N
XLogP3.28
TPSA82.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-cyclopropyl-9-methyl-8-[4-(methylamino)-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl]-4-oxoquinolizine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-9-methyl-8-[4-(methylamino)-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl]-4-oxoquinolizine-3-carboxylic acid?
The IUPAC name of 1-cyclopropyl-9-methyl-8-[4-(methylamino)-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl]-4-oxoquinolizine-3-carboxylic acid (CID 139917111) is 1-cyclopropyl-9-methyl-8-[4-(methylamino)-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl]-4-oxoquinolizine-3-carboxylic acid.
What is the SMILES notation for 1-cyclopropyl-9-methyl-8-[4-(methylamino)-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl]-4-oxoquinolizine-3-carboxylic acid?
The canonical SMILES for 1-cyclopropyl-9-methyl-8-[4-(methylamino)-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl]-4-oxoquinolizine-3-carboxylic acid is CNC1NCCc2sc(-c3ccn4c(=O)c(C(=O)O)cc(C5CC5)c4c3C)cc21.
What is the InChIKey of 1-cyclopropyl-9-methyl-8-[4-(methylamino)-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl]-4-oxoquinolizine-3-carboxylic acid?
The InChIKey is GFYJWOQPPCCVDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3S/c1-11-13(18-10-15-17(29-18)5-7-24-20(15)23-2)6-8-25-19(11)14(12-3-4-12)9-16(21(25)26)22(27)28/h6,8-10,12,20,23-24H,3-5,7H2,1-2H3,(H,27,28).
What are the key properties of 1-cyclopropyl-9-methyl-8-[4-(methylamino)-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl]-4-oxoquinolizine-3-carboxylic acid?
1-cyclopropyl-9-methyl-8-[4-(methylamino)-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl]-4-oxoquinolizine-3-carboxylic acid has a molecular weight of 409.51 g/mol, XLogP of 3.28, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-9-methyl-8-[4-(methylamino)-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl]-4-oxoquinolizine-3-carboxylic acid is sourced from PubChem (CID 139917111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).