4-oxo-4-(N-[4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]anilino)butanoic acid

C28H27N3O4 — CID 71128569

IUPAC4-oxo-4-(N-[4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]anilino)butanoic acid
SMILESO=C(O)CCC(=O)N(c1ccccc1)C1c2ccccc2N(C(=O)c2cccnc2)C2CCCC21
InChIInChI=1S/C28H27N3O4/c32-25(15-16-26(33)34)30(20-9-2-1-3-10-20)27-21-11-4-5-13-23(21)31(24-14-6-12-22(24)27)28(35)19-8-7-17-29-18-19/h1-5,7-11,13,17-18,22,24,27H,6,12,14-16H2,(H,33,34)
InChIKeyFCPQVRPDNAPAST-UHFFFAOYSA-N
MW469.54 g/mol
LogP4.85
Rot. Bonds6

About 4-oxo-4-(N-[4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]anilino)butanoic acid

4-oxo-4-(N-[4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]anilino)butanoic acid (PubChem CID 71128569) has the molecular formula C28H27N3O4 and a molecular weight of 469.54 g/mol. Its IUPAC name is 4-oxo-4-(N-[4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]anilino)butanoic acid.

Molecular Properties

Compound Name4-oxo-4-(N-[4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]anilino)butanoic acid
PubChem CID71128569
Molecular FormulaC28H27N3O4
Molecular Weight469.54 g/mol
Exact Mass469.20
IUPAC Name4-oxo-4-(N-[4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]anilino)butanoic acid
SMILESO=C(O)CCC(=O)N(c1ccccc1)C1c2ccccc2N(C(=O)c2cccnc2)C2CCCC21
InChIInChI=1S/C28H27N3O4/c32-25(15-16-26(33)34)30(20-9-2-1-3-10-20)27-21-11-4-5-13-23(21)31(24-14-6-12-22(24)27)28(35)19-8-7-17-29-18-19/h1-5,7-11,13,17-18,22,24,27H,6,12,14-16H2,(H,33,34)
InChIKeyFCPQVRPDNAPAST-UHFFFAOYSA-N
XLogP4.85
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-(N-[4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]anilino)butanoic acid?
The IUPAC name of 4-oxo-4-(N-[4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]anilino)butanoic acid (CID 71128569) is 4-oxo-4-(N-[4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]anilino)butanoic acid.
What is the SMILES notation for 4-oxo-4-(N-[4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]anilino)butanoic acid?
The canonical SMILES for 4-oxo-4-(N-[4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]anilino)butanoic acid is O=C(O)CCC(=O)N(c1ccccc1)C1c2ccccc2N(C(=O)c2cccnc2)C2CCCC21.
What is the InChIKey of 4-oxo-4-(N-[4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]anilino)butanoic acid?
The InChIKey is FCPQVRPDNAPAST-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O4/c32-25(15-16-26(33)34)30(20-9-2-1-3-10-20)27-21-11-4-5-13-23(21)31(24-14-6-12-22(24)27)28(35)19-8-7-17-29-18-19/h1-5,7-11,13,17-18,22,24,27H,6,12,14-16H2,(H,33,34).
What are the key properties of 4-oxo-4-(N-[4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]anilino)butanoic acid?
4-oxo-4-(N-[4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]anilino)butanoic acid has a molecular weight of 469.54 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-(N-[4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]anilino)butanoic acid is sourced from PubChem (CID 71128569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).