5-[[4-[hydroxy(phenyl)methyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-methylamino]-5-oxopentanoic acid

C25H30N2O4 — CID 123418074

IUPAC5-[[4-[hydroxy(phenyl)methyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-methylamino]-5-oxopentanoic acid
SMILESCN(C(=O)CCCC(=O)O)C1c2ccccc2N(C(O)c2ccccc2)C2CCCC12
InChIInChI=1S/C25H30N2O4/c1-26(22(28)15-8-16-23(29)30)24-18-11-5-6-13-20(18)27(21-14-7-12-19(21)24)25(31)17-9-3-2-4-10-17/h2-6,9-11,13,19,21,24-25,31H,7-8,12,14-16H2,1H3,(H,29,30)
InChIKeyKCHSUYIPEFHNQR-UHFFFAOYSA-N
MW422.53 g/mol
LogP4.12
Rot. Bonds7

About 5-[[4-[hydroxy(phenyl)methyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-methylamino]-5-oxopentanoic acid

5-[[4-[hydroxy(phenyl)methyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-methylamino]-5-oxopentanoic acid (PubChem CID 123418074) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is 5-[[4-[hydroxy(phenyl)methyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-methylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[4-[hydroxy(phenyl)methyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-methylamino]-5-oxopentanoic acid
PubChem CID123418074
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Name5-[[4-[hydroxy(phenyl)methyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-methylamino]-5-oxopentanoic acid
SMILESCN(C(=O)CCCC(=O)O)C1c2ccccc2N(C(O)c2ccccc2)C2CCCC12
InChIInChI=1S/C25H30N2O4/c1-26(22(28)15-8-16-23(29)30)24-18-11-5-6-13-20(18)27(21-14-7-12-19(21)24)25(31)17-9-3-2-4-10-17/h2-6,9-11,13,19,21,24-25,31H,7-8,12,14-16H2,1H3,(H,29,30)
InChIKeyKCHSUYIPEFHNQR-UHFFFAOYSA-N
XLogP4.12
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[hydroxy(phenyl)methyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-methylamino]-5-oxopentanoic acid?
The IUPAC name of 5-[[4-[hydroxy(phenyl)methyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-methylamino]-5-oxopentanoic acid (CID 123418074) is 5-[[4-[hydroxy(phenyl)methyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-methylamino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[[4-[hydroxy(phenyl)methyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-methylamino]-5-oxopentanoic acid?
The canonical SMILES for 5-[[4-[hydroxy(phenyl)methyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-methylamino]-5-oxopentanoic acid is CN(C(=O)CCCC(=O)O)C1c2ccccc2N(C(O)c2ccccc2)C2CCCC12.
What is the InChIKey of 5-[[4-[hydroxy(phenyl)methyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-methylamino]-5-oxopentanoic acid?
The InChIKey is KCHSUYIPEFHNQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-26(22(28)15-8-16-23(29)30)24-18-11-5-6-13-20(18)27(21-14-7-12-19(21)24)25(31)17-9-3-2-4-10-17/h2-6,9-11,13,19,21,24-25,31H,7-8,12,14-16H2,1H3,(H,29,30).
What are the key properties of 5-[[4-[hydroxy(phenyl)methyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-methylamino]-5-oxopentanoic acid?
5-[[4-[hydroxy(phenyl)methyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-methylamino]-5-oxopentanoic acid has a molecular weight of 422.53 g/mol, XLogP of 4.12, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[hydroxy(phenyl)methyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-methylamino]-5-oxopentanoic acid is sourced from PubChem (CID 123418074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).