(3S)-3-[(3S)-2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrrolidin-1-yl]-3-quinolin-3-ylpropanoic acid

C27H30N4O3 — CID 10344154

IUPAC(3S)-3-[(3S)-2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrrolidin-1-yl]-3-quinolin-3-ylpropanoic acid
SMILESO=C(O)C[C@@H](c1cnc2ccccc2c1)N1CC[C@H](CCCc2ccc3c(n2)NCCC3)C1=O
InChIInChI=1S/C27H30N4O3/c32-25(33)16-24(21-15-20-5-1-2-9-23(20)29-17-21)31-14-12-19(27(31)34)6-3-8-22-11-10-18-7-4-13-28-26(18)30-22/h1-2,5,9-11,15,17,19,24H,3-4,6-8,12-14,16H2,(H,28,30)(H,32,33)/t19-,24-/m0/s1
InChIKeyILIAIJBQDWEDLF-CYFREDJKSA-N
MW458.56 g/mol
LogP4.38
Rot. Bonds8

About (3S)-3-[(3S)-2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrrolidin-1-yl]-3-quinolin-3-ylpropanoic acid

(3S)-3-[(3S)-2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrrolidin-1-yl]-3-quinolin-3-ylpropanoic acid (PubChem CID 10344154) has the molecular formula C27H30N4O3 and a molecular weight of 458.56 g/mol. Its IUPAC name is (3S)-3-[(3S)-2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrrolidin-1-yl]-3-quinolin-3-ylpropanoic acid.

Molecular Properties

Compound Name(3S)-3-[(3S)-2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrrolidin-1-yl]-3-quinolin-3-ylpropanoic acid
PubChem CID10344154
Molecular FormulaC27H30N4O3
Molecular Weight458.56 g/mol
Exact Mass458.23
IUPAC Name(3S)-3-[(3S)-2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrrolidin-1-yl]-3-quinolin-3-ylpropanoic acid
SMILESO=C(O)C[C@@H](c1cnc2ccccc2c1)N1CC[C@H](CCCc2ccc3c(n2)NCCC3)C1=O
InChIInChI=1S/C27H30N4O3/c32-25(33)16-24(21-15-20-5-1-2-9-23(20)29-17-21)31-14-12-19(27(31)34)6-3-8-22-11-10-18-7-4-13-28-26(18)30-22/h1-2,5,9-11,15,17,19,24H,3-4,6-8,12-14,16H2,(H,28,30)(H,32,33)/t19-,24-/m0/s1
InChIKeyILIAIJBQDWEDLF-CYFREDJKSA-N
XLogP4.38
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S)-3-[(3S)-2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrrolidin-1-yl]-3-quinolin-3-ylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(3S)-2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrrolidin-1-yl]-3-quinolin-3-ylpropanoic acid?
The IUPAC name of (3S)-3-[(3S)-2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrrolidin-1-yl]-3-quinolin-3-ylpropanoic acid (CID 10344154) is (3S)-3-[(3S)-2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrrolidin-1-yl]-3-quinolin-3-ylpropanoic acid.
What is the SMILES notation for (3S)-3-[(3S)-2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrrolidin-1-yl]-3-quinolin-3-ylpropanoic acid?
The canonical SMILES for (3S)-3-[(3S)-2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrrolidin-1-yl]-3-quinolin-3-ylpropanoic acid is O=C(O)C[C@@H](c1cnc2ccccc2c1)N1CC[C@H](CCCc2ccc3c(n2)NCCC3)C1=O.
What is the InChIKey of (3S)-3-[(3S)-2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrrolidin-1-yl]-3-quinolin-3-ylpropanoic acid?
The InChIKey is ILIAIJBQDWEDLF-CYFREDJKSA-N. The full InChI is InChI=1S/C27H30N4O3/c32-25(33)16-24(21-15-20-5-1-2-9-23(20)29-17-21)31-14-12-19(27(31)34)6-3-8-22-11-10-18-7-4-13-28-26(18)30-22/h1-2,5,9-11,15,17,19,24H,3-4,6-8,12-14,16H2,(H,28,30)(H,32,33)/t19-,24-/m0/s1.
What are the key properties of (3S)-3-[(3S)-2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrrolidin-1-yl]-3-quinolin-3-ylpropanoic acid?
(3S)-3-[(3S)-2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrrolidin-1-yl]-3-quinolin-3-ylpropanoic acid has a molecular weight of 458.56 g/mol, XLogP of 4.38, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(3S)-2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrrolidin-1-yl]-3-quinolin-3-ylpropanoic acid is sourced from PubChem (CID 10344154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).