(3S)-3-quinolin-3-yl-3-[[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutanecarbonyl]amino]propanoic acid

C27H30N4O3 — CID 134514357

IUPAC(3S)-3-quinolin-3-yl-3-[[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutanecarbonyl]amino]propanoic acid
SMILESO=C(O)C[C@H](NC(=O)C1CC(CCc2ccc3c(n2)NCCC3)C1)c1cnc2ccccc2c1
InChIInChI=1S/C27H30N4O3/c32-25(33)15-24(21-14-19-4-1-2-6-23(19)29-16-21)31-27(34)20-12-17(13-20)7-9-22-10-8-18-5-3-11-28-26(18)30-22/h1-2,4,6,8,10,14,16-17,20,24H,3,5,7,9,11-13,15H2,(H,28,30)(H,31,34)(H,32,33)/t17?,20?,24-/m0/s1
InChIKeyBDZYCBSIBNSZRQ-KGGRFHARSA-N
MW458.56 g/mol
LogP4.28
Rot. Bonds8

About (3S)-3-quinolin-3-yl-3-[[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutanecarbonyl]amino]propanoic acid

(3S)-3-quinolin-3-yl-3-[[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutanecarbonyl]amino]propanoic acid (PubChem CID 134514357) has the molecular formula C27H30N4O3 and a molecular weight of 458.56 g/mol. Its IUPAC name is (3S)-3-quinolin-3-yl-3-[[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutanecarbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-quinolin-3-yl-3-[[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutanecarbonyl]amino]propanoic acid
PubChem CID134514357
Molecular FormulaC27H30N4O3
Molecular Weight458.56 g/mol
Exact Mass458.23
IUPAC Name(3S)-3-quinolin-3-yl-3-[[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutanecarbonyl]amino]propanoic acid
SMILESO=C(O)C[C@H](NC(=O)C1CC(CCc2ccc3c(n2)NCCC3)C1)c1cnc2ccccc2c1
InChIInChI=1S/C27H30N4O3/c32-25(33)15-24(21-14-19-4-1-2-6-23(19)29-16-21)31-27(34)20-12-17(13-20)7-9-22-10-8-18-5-3-11-28-26(18)30-22/h1-2,4,6,8,10,14,16-17,20,24H,3,5,7,9,11-13,15H2,(H,28,30)(H,31,34)(H,32,33)/t17?,20?,24-/m0/s1
InChIKeyBDZYCBSIBNSZRQ-KGGRFHARSA-N
XLogP4.28
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3S)-3-quinolin-3-yl-3-[[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutanecarbonyl]amino]propanoic acid with MolForge

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Related Compounds

3-(3,5-dichlorophenyl)-3-[[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutanecarbonyl]amino]propanoic acid
CID 139450840
(3S)-3-quinolin-3-yl-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid
CID 165121855
(3S)-3-[[3-fluoro-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidine-3-carbonyl]amino]-3-quinolin-3-ylpropanoic acid
CID 134500870
(3S)-3-(3-fluoro-4-methoxyphenyl)-3-[[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutanecarbonyl]amino]propanoic acid
CID 139450718
N-(1-quinolin-3-ylpropyl)-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanamide
CID 20691582
ethyl 3-quinolin-3-yl-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoate
CID 54463792
3-quinolin-3-yl-5-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]pentanoic acid
CID 10481110
(3S)-3-(2-methylpyrimidin-5-yl)-3-[[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidine-1-carbonyl]amino]propanoic acid
CID 134500878
ethyl 3-quinolin-3-yl-3-[[2-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]acetyl]amino]propanoate
CID 70249932
7-quinolin-3-yl-1-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonan-4-one
CID 18680492
(3S)-3-(3,5-dichlorophenyl)-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidine-3-carbonyl]amino]propanoic acid
CID 134500403
3-phenyl-3-[[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidine-3-carbonyl]amino]propanoic acid;hydrochloride
CID 174204945

Frequently Asked Questions

What is the IUPAC name of (3S)-3-quinolin-3-yl-3-[[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutanecarbonyl]amino]propanoic acid?
The IUPAC name of (3S)-3-quinolin-3-yl-3-[[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutanecarbonyl]amino]propanoic acid (CID 134514357) is (3S)-3-quinolin-3-yl-3-[[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutanecarbonyl]amino]propanoic acid.
What is the SMILES notation for (3S)-3-quinolin-3-yl-3-[[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutanecarbonyl]amino]propanoic acid?
The canonical SMILES for (3S)-3-quinolin-3-yl-3-[[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutanecarbonyl]amino]propanoic acid is O=C(O)C[C@H](NC(=O)C1CC(CCc2ccc3c(n2)NCCC3)C1)c1cnc2ccccc2c1.
What is the InChIKey of (3S)-3-quinolin-3-yl-3-[[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutanecarbonyl]amino]propanoic acid?
The InChIKey is BDZYCBSIBNSZRQ-KGGRFHARSA-N. The full InChI is InChI=1S/C27H30N4O3/c32-25(33)15-24(21-14-19-4-1-2-6-23(19)29-16-21)31-27(34)20-12-17(13-20)7-9-22-10-8-18-5-3-11-28-26(18)30-22/h1-2,4,6,8,10,14,16-17,20,24H,3,5,7,9,11-13,15H2,(H,28,30)(H,31,34)(H,32,33)/t17?,20?,24-/m0/s1.
What are the key properties of (3S)-3-quinolin-3-yl-3-[[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutanecarbonyl]amino]propanoic acid?
(3S)-3-quinolin-3-yl-3-[[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutanecarbonyl]amino]propanoic acid has a molecular weight of 458.56 g/mol, XLogP of 4.28, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-quinolin-3-yl-3-[[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutanecarbonyl]amino]propanoic acid is sourced from PubChem (CID 134514357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).