2-(4-chloro-2,6-dimethylanilino)-3-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]propanoic acid

C27H35ClN4O3 — CID 69267909

IUPAC2-(4-chloro-2,6-dimethylanilino)-3-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]propanoic acid
SMILESCc1cc(Cl)cc(C)c1NC(CC1CCN(C(=O)CCc2ccc3c(n2)NCCC3)CC1)C(=O)O
InChIInChI=1S/C27H35ClN4O3/c1-17-14-21(28)15-18(2)25(17)31-23(27(34)35)16-19-9-12-32(13-10-19)24(33)8-7-22-6-5-20-4-3-11-29-26(20)30-22/h5-6,14-15,19,23,31H,3-4,7-13,16H2,1-2H3,(H,29,30)(H,34,35)
InChIKeyDIAVFQUISSWSFR-UHFFFAOYSA-N
MW499.06 g/mol
LogP4.84
Rot. Bonds8

About 2-(4-chloro-2,6-dimethylanilino)-3-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]propanoic acid

2-(4-chloro-2,6-dimethylanilino)-3-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]propanoic acid (PubChem CID 69267909) has the molecular formula C27H35ClN4O3 and a molecular weight of 499.06 g/mol. Its IUPAC name is 2-(4-chloro-2,6-dimethylanilino)-3-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]propanoic acid.

Molecular Properties

Compound Name2-(4-chloro-2,6-dimethylanilino)-3-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]propanoic acid
PubChem CID69267909
Molecular FormulaC27H35ClN4O3
Molecular Weight499.06 g/mol
Exact Mass498.24
IUPAC Name2-(4-chloro-2,6-dimethylanilino)-3-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]propanoic acid
SMILESCc1cc(Cl)cc(C)c1NC(CC1CCN(C(=O)CCc2ccc3c(n2)NCCC3)CC1)C(=O)O
InChIInChI=1S/C27H35ClN4O3/c1-17-14-21(28)15-18(2)25(17)31-23(27(34)35)16-19-9-12-32(13-10-19)24(33)8-7-22-6-5-20-4-3-11-29-26(20)30-22/h5-6,14-15,19,23,31H,3-4,7-13,16H2,1-2H3,(H,29,30)(H,34,35)
InChIKeyDIAVFQUISSWSFR-UHFFFAOYSA-N
XLogP4.84
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.06
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-(4-chloro-2,6-dimethylanilino)-3-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]propanoic 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 2-(4-chloro-2,6-dimethylanilino)-3-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]propanoic acid?
The IUPAC name of 2-(4-chloro-2,6-dimethylanilino)-3-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]propanoic acid (CID 69267909) is 2-(4-chloro-2,6-dimethylanilino)-3-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]propanoic acid.
What is the SMILES notation for 2-(4-chloro-2,6-dimethylanilino)-3-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]propanoic acid?
The canonical SMILES for 2-(4-chloro-2,6-dimethylanilino)-3-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]propanoic acid is Cc1cc(Cl)cc(C)c1NC(CC1CCN(C(=O)CCc2ccc3c(n2)NCCC3)CC1)C(=O)O.
What is the InChIKey of 2-(4-chloro-2,6-dimethylanilino)-3-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]propanoic acid?
The InChIKey is DIAVFQUISSWSFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35ClN4O3/c1-17-14-21(28)15-18(2)25(17)31-23(27(34)35)16-19-9-12-32(13-10-19)24(33)8-7-22-6-5-20-4-3-11-29-26(20)30-22/h5-6,14-15,19,23,31H,3-4,7-13,16H2,1-2H3,(H,29,30)(H,34,35).
What are the key properties of 2-(4-chloro-2,6-dimethylanilino)-3-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]propanoic acid?
2-(4-chloro-2,6-dimethylanilino)-3-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]propanoic acid has a molecular weight of 499.06 g/mol, XLogP of 4.84, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2,6-dimethylanilino)-3-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]propanoic acid is sourced from PubChem (CID 69267909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).