9-[[1-(3-carboxypropanoyl)cyclopropyl]amino]-7-fluoro-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinoline-4-carboxylic acid

C20H23FN2O5 — CID 71118578

IUPAC9-[[1-(3-carboxypropanoyl)cyclopropyl]amino]-7-fluoro-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinoline-4-carboxylic acid
SMILESO=C(O)CCC(=O)C1(NC2c3cc(F)ccc3N(C(=O)O)C3CCCC23)CC1
InChIInChI=1S/C20H23FN2O5/c21-11-4-5-15-13(10-11)18(12-2-1-3-14(12)23(15)19(27)28)22-20(8-9-20)16(24)6-7-17(25)26/h4-5,10,12,14,18,22H,1-3,6-9H2,(H,25,26)(H,27,28)
InChIKeyRNJIADSTLCOGSU-UHFFFAOYSA-N
MW390.41 g/mol
LogP3.09
Rot. Bonds6

About 9-[[1-(3-carboxypropanoyl)cyclopropyl]amino]-7-fluoro-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinoline-4-carboxylic acid

9-[[1-(3-carboxypropanoyl)cyclopropyl]amino]-7-fluoro-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinoline-4-carboxylic acid (PubChem CID 71118578) has the molecular formula C20H23FN2O5 and a molecular weight of 390.41 g/mol. Its IUPAC name is 9-[[1-(3-carboxypropanoyl)cyclopropyl]amino]-7-fluoro-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name9-[[1-(3-carboxypropanoyl)cyclopropyl]amino]-7-fluoro-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinoline-4-carboxylic acid
PubChem CID71118578
Molecular FormulaC20H23FN2O5
Molecular Weight390.41 g/mol
Exact Mass390.16
IUPAC Name9-[[1-(3-carboxypropanoyl)cyclopropyl]amino]-7-fluoro-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinoline-4-carboxylic acid
SMILESO=C(O)CCC(=O)C1(NC2c3cc(F)ccc3N(C(=O)O)C3CCCC23)CC1
InChIInChI=1S/C20H23FN2O5/c21-11-4-5-15-13(10-11)18(12-2-1-3-14(12)23(15)19(27)28)22-20(8-9-20)16(24)6-7-17(25)26/h4-5,10,12,14,18,22H,1-3,6-9H2,(H,25,26)(H,27,28)
InChIKeyRNJIADSTLCOGSU-UHFFFAOYSA-N
XLogP3.09
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.41
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-[[1-(3-carboxypropanoyl)cyclopropyl]amino]-7-fluoro-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinoline-4-carboxylic acid?
The IUPAC name of 9-[[1-(3-carboxypropanoyl)cyclopropyl]amino]-7-fluoro-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinoline-4-carboxylic acid (CID 71118578) is 9-[[1-(3-carboxypropanoyl)cyclopropyl]amino]-7-fluoro-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinoline-4-carboxylic acid.
What is the SMILES notation for 9-[[1-(3-carboxypropanoyl)cyclopropyl]amino]-7-fluoro-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinoline-4-carboxylic acid?
The canonical SMILES for 9-[[1-(3-carboxypropanoyl)cyclopropyl]amino]-7-fluoro-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinoline-4-carboxylic acid is O=C(O)CCC(=O)C1(NC2c3cc(F)ccc3N(C(=O)O)C3CCCC23)CC1.
What is the InChIKey of 9-[[1-(3-carboxypropanoyl)cyclopropyl]amino]-7-fluoro-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinoline-4-carboxylic acid?
The InChIKey is RNJIADSTLCOGSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O5/c21-11-4-5-15-13(10-11)18(12-2-1-3-14(12)23(15)19(27)28)22-20(8-9-20)16(24)6-7-17(25)26/h4-5,10,12,14,18,22H,1-3,6-9H2,(H,25,26)(H,27,28).
What are the key properties of 9-[[1-(3-carboxypropanoyl)cyclopropyl]amino]-7-fluoro-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinoline-4-carboxylic acid?
9-[[1-(3-carboxypropanoyl)cyclopropyl]amino]-7-fluoro-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinoline-4-carboxylic acid has a molecular weight of 390.41 g/mol, XLogP of 3.09, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[1-(3-carboxypropanoyl)cyclopropyl]amino]-7-fluoro-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinoline-4-carboxylic acid is sourced from PubChem (CID 71118578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).