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

C25H28N2O4 — CID 71139376

IUPAC5-[(4-benzoyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl)methylamino]-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)NCC1c2ccccc2N(C(=O)c2ccccc2)C2CCCC12
InChIInChI=1S/C25H28N2O4/c28-23(14-7-15-24(29)30)26-16-20-18-10-4-5-12-21(18)27(22-13-6-11-19(20)22)25(31)17-8-2-1-3-9-17/h1-5,8-10,12,19-20,22H,6-7,11,13-16H2,(H,26,28)(H,29,30)
InChIKeySMWSXXWFZNRICM-UHFFFAOYSA-N
MW420.51 g/mol
LogP3.97
Rot. Bonds7

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

5-[(4-benzoyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl)methylamino]-5-oxopentanoic acid (PubChem CID 71139376) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is 5-[(4-benzoyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl)methylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[(4-benzoyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl)methylamino]-5-oxopentanoic acid
PubChem CID71139376
Molecular FormulaC25H28N2O4
Molecular Weight420.51 g/mol
Exact Mass420.20
IUPAC Name5-[(4-benzoyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl)methylamino]-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)NCC1c2ccccc2N(C(=O)c2ccccc2)C2CCCC12
InChIInChI=1S/C25H28N2O4/c28-23(14-7-15-24(29)30)26-16-20-18-10-4-5-12-21(18)27(22-13-6-11-19(20)22)25(31)17-8-2-1-3-9-17/h1-5,8-10,12,19-20,22H,6-7,11,13-16H2,(H,26,28)(H,29,30)
InChIKeySMWSXXWFZNRICM-UHFFFAOYSA-N
XLogP3.97
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-benzoyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl)methylamino]-5-oxopentanoic acid?
The IUPAC name of 5-[(4-benzoyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl)methylamino]-5-oxopentanoic acid (CID 71139376) is 5-[(4-benzoyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl)methylamino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[(4-benzoyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl)methylamino]-5-oxopentanoic acid?
The canonical SMILES for 5-[(4-benzoyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl)methylamino]-5-oxopentanoic acid is O=C(O)CCCC(=O)NCC1c2ccccc2N(C(=O)c2ccccc2)C2CCCC12.
What is the InChIKey of 5-[(4-benzoyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl)methylamino]-5-oxopentanoic acid?
The InChIKey is SMWSXXWFZNRICM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O4/c28-23(14-7-15-24(29)30)26-16-20-18-10-4-5-12-21(18)27(22-13-6-11-19(20)22)25(31)17-8-2-1-3-9-17/h1-5,8-10,12,19-20,22H,6-7,11,13-16H2,(H,26,28)(H,29,30).
What are the key properties of 5-[(4-benzoyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl)methylamino]-5-oxopentanoic acid?
5-[(4-benzoyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl)methylamino]-5-oxopentanoic acid has a molecular weight of 420.51 g/mol, XLogP of 3.97, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-benzoyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl)methylamino]-5-oxopentanoic acid is sourced from PubChem (CID 71139376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).