(3S)-3-[1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoyl]piperidin-4-yl]-3-(1,2,3,4-tetrahydroquinolin-3-yl)propanoic acid

C29H38N4O3 — CID 42607050

IUPAC(3S)-3-[1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoyl]piperidin-4-yl]-3-(1,2,3,4-tetrahydroquinolin-3-yl)propanoic acid
SMILESO=C(O)C[C@@H](C1CCN(C(=O)CCCc2ccc3c(n2)NCCC3)CC1)C1CNc2ccccc2C1
InChIInChI=1S/C29H38N4O3/c34-27(9-3-7-24-11-10-21-6-4-14-30-29(21)32-24)33-15-12-20(13-16-33)25(18-28(35)36)23-17-22-5-1-2-8-26(22)31-19-23/h1-2,5,8,10-11,20,23,25,31H,3-4,6-7,9,12-19H2,(H,30,32)(H,35,36)/t23?,25-/m0/s1
InChIKeyARMLWLUUIPHVKZ-YNMFNDETSA-N
MW490.65 g/mol
LogP4.38
Rot. Bonds8

About (3S)-3-[1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoyl]piperidin-4-yl]-3-(1,2,3,4-tetrahydroquinolin-3-yl)propanoic acid

(3S)-3-[1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoyl]piperidin-4-yl]-3-(1,2,3,4-tetrahydroquinolin-3-yl)propanoic acid (PubChem CID 42607050) has the molecular formula C29H38N4O3 and a molecular weight of 490.65 g/mol. Its IUPAC name is (3S)-3-[1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoyl]piperidin-4-yl]-3-(1,2,3,4-tetrahydroquinolin-3-yl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-[1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoyl]piperidin-4-yl]-3-(1,2,3,4-tetrahydroquinolin-3-yl)propanoic acid
PubChem CID42607050
Molecular FormulaC29H38N4O3
Molecular Weight490.65 g/mol
Exact Mass490.29
IUPAC Name(3S)-3-[1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoyl]piperidin-4-yl]-3-(1,2,3,4-tetrahydroquinolin-3-yl)propanoic acid
SMILESO=C(O)C[C@@H](C1CCN(C(=O)CCCc2ccc3c(n2)NCCC3)CC1)C1CNc2ccccc2C1
InChIInChI=1S/C29H38N4O3/c34-27(9-3-7-24-11-10-21-6-4-14-30-29(21)32-24)33-15-12-20(13-16-33)25(18-28(35)36)23-17-22-5-1-2-8-26(22)31-19-23/h1-2,5,8,10-11,20,23,25,31H,3-4,6-7,9,12-19H2,(H,30,32)(H,35,36)/t23?,25-/m0/s1
InChIKeyARMLWLUUIPHVKZ-YNMFNDETSA-N
XLogP4.38
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.65
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3S)-3-[1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoyl]piperidin-4-yl]-3-(1,2,3,4-tetrahydroquinolin-3-yl)propanoic acid with MolForge

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Related Compounds

3-(2-Methylpyrimidin-5-yl)-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoic acid
CID 9846634
3-Pyridin-3-yl-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoic acid
CID 10026044
3-(3-Fluorophenyl)-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoic acid
CID 10049569
(S)-3-Quinolin-3-yl-9-(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-nonanoic acid
CID 10112695
3-(3-Fluoro-phenyl)-9-(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-nonanoic acid
CID 10200045
(S)-3-{(S)-2-Oxo-3-[3-(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-propyl]-pyrrolidin-1-yl}-3-quinolin-3-yl-propionic acid
CID 10344154
(S)-3-{(R)-2-Oxo-3-[3-(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-propyl]-pyrrolidin-1-yl}-3-quinolin-3-yl-propionic acid
CID 11753914
2-[7-[[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid
CID 22594251
4-(1,2,3,4-Tetrahydro-1,8-naphthyridin-7-yl)butanoyl-glycyl-3(S)-quinolin-3-yl-beta-alanine
CID 44461391
(3S)-3-(3-morpholin-4-ylphenyl)-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
CID 118978102
5-Oxo-3-phenyl-5-(2-quinolinylamino)pentanoic acid
CID 2812816
3-(2-Fluoro-biphenyl-4-yl)-3-(2-{2-oxo-3-[2-(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-ethyl]-pyrrolidin-1-yl}-acetylamino)-propionic acid
CID 10007574

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoyl]piperidin-4-yl]-3-(1,2,3,4-tetrahydroquinolin-3-yl)propanoic acid?
The IUPAC name of (3S)-3-[1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoyl]piperidin-4-yl]-3-(1,2,3,4-tetrahydroquinolin-3-yl)propanoic acid (CID 42607050) is (3S)-3-[1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoyl]piperidin-4-yl]-3-(1,2,3,4-tetrahydroquinolin-3-yl)propanoic acid.
What is the SMILES notation for (3S)-3-[1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoyl]piperidin-4-yl]-3-(1,2,3,4-tetrahydroquinolin-3-yl)propanoic acid?
The canonical SMILES for (3S)-3-[1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoyl]piperidin-4-yl]-3-(1,2,3,4-tetrahydroquinolin-3-yl)propanoic acid is O=C(O)C[C@@H](C1CCN(C(=O)CCCc2ccc3c(n2)NCCC3)CC1)C1CNc2ccccc2C1.
What is the InChIKey of (3S)-3-[1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoyl]piperidin-4-yl]-3-(1,2,3,4-tetrahydroquinolin-3-yl)propanoic acid?
The InChIKey is ARMLWLUUIPHVKZ-YNMFNDETSA-N. The full InChI is InChI=1S/C29H38N4O3/c34-27(9-3-7-24-11-10-21-6-4-14-30-29(21)32-24)33-15-12-20(13-16-33)25(18-28(35)36)23-17-22-5-1-2-8-26(22)31-19-23/h1-2,5,8,10-11,20,23,25,31H,3-4,6-7,9,12-19H2,(H,30,32)(H,35,36)/t23?,25-/m0/s1.
What are the key properties of (3S)-3-[1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoyl]piperidin-4-yl]-3-(1,2,3,4-tetrahydroquinolin-3-yl)propanoic acid?
(3S)-3-[1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoyl]piperidin-4-yl]-3-(1,2,3,4-tetrahydroquinolin-3-yl)propanoic acid has a molecular weight of 490.65 g/mol, XLogP of 4.38, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoyl]piperidin-4-yl]-3-(1,2,3,4-tetrahydroquinolin-3-yl)propanoic acid is sourced from PubChem (CID 42607050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).