4-[ethyl-[4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid

C24H27N3O4 — CID 71136570

IUPAC4-[ethyl-[4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid
SMILESCCN(C(=O)CCC(=O)O)C1c2ccccc2N(C(=O)c2cccnc2)C2CCCC12
InChIInChI=1S/C24H27N3O4/c1-2-26(21(28)12-13-22(29)30)23-17-8-3-4-10-19(17)27(20-11-5-9-18(20)23)24(31)16-7-6-14-25-15-16/h3-4,6-8,10,14-15,18,20,23H,2,5,9,11-13H2,1H3,(H,29,30)
InChIKeyBLIJPEFRLLSXBN-UHFFFAOYSA-N
MW421.50 g/mol
LogP3.67
Rot. Bonds6

About 4-[ethyl-[4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid

4-[ethyl-[4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid (PubChem CID 71136570) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is 4-[ethyl-[4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[ethyl-[4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid
PubChem CID71136570
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Name4-[ethyl-[4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid
SMILESCCN(C(=O)CCC(=O)O)C1c2ccccc2N(C(=O)c2cccnc2)C2CCCC12
InChIInChI=1S/C24H27N3O4/c1-2-26(21(28)12-13-22(29)30)23-17-8-3-4-10-19(17)27(20-11-5-9-18(20)23)24(31)16-7-6-14-25-15-16/h3-4,6-8,10,14-15,18,20,23H,2,5,9,11-13H2,1H3,(H,29,30)
InChIKeyBLIJPEFRLLSXBN-UHFFFAOYSA-N
XLogP3.67
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[ethyl-[4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[ethyl-[4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid (CID 71136570) is 4-[ethyl-[4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[ethyl-[4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[ethyl-[4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid is CCN(C(=O)CCC(=O)O)C1c2ccccc2N(C(=O)c2cccnc2)C2CCCC12.
What is the InChIKey of 4-[ethyl-[4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid?
The InChIKey is BLIJPEFRLLSXBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-2-26(21(28)12-13-22(29)30)23-17-8-3-4-10-19(17)27(20-11-5-9-18(20)23)24(31)16-7-6-14-25-15-16/h3-4,6-8,10,14-15,18,20,23H,2,5,9,11-13H2,1H3,(H,29,30).
What are the key properties of 4-[ethyl-[4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid?
4-[ethyl-[4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid has a molecular weight of 421.50 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethyl-[4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 71136570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).