2-(4-chlorophenyl)-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]acetic acid

C26H31ClN4O3 — CID 135312196

About 2-(4-chlorophenyl)-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]acetic acid

2-(4-chlorophenyl)-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]acetic acid (PubChem CID 135312196) has the molecular formula C26H31ClN4O3 and a molecular weight of 483.01 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-(4-chlorophenyl)-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]acetic acid
• PubChem CID: 135312196
• Molecular Formula: C26H31ClN4O3
• Molecular Weight: 483.01 g/mol
• Exact Mass: 482.21
• IUPAC Name: 2-(4-chlorophenyl)-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]acetic acid
• SMILES: O=C(O)C(c1ccc(Cl)cc1)N1CCC(C(=O)N2CCC(c3ccc4c(n3)NCCC4)CC2)C1
• InChI: InChI=1S/C26H31ClN4O3/c27-21-6-3-18(4-7-21)23(26(33)34)31-15-11-20(16-31)25(32)30-13-9-17(10-14-30)22-8-5-19-2-1-12-28-24(19)29-22/h3-8,17,20,23H,1-2,9-16H2,(H,28,29)(H,33,34)
• InChIKey: WHBKRBOYPHJXER-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 85.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.01
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]acetic acid?

The IUPAC name of 2-(4-chlorophenyl)-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]acetic acid (CID 135312196) is 2-(4-chlorophenyl)-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]acetic acid.

What is the SMILES notation for 2-(4-chlorophenyl)-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]acetic acid?

The canonical SMILES for 2-(4-chlorophenyl)-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]acetic acid is O=C(O)C(c1ccc(Cl)cc1)N1CCC(C(=O)N2CCC(c3ccc4c(n3)NCCC4)CC2)C1.

What is the InChIKey of 2-(4-chlorophenyl)-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]acetic acid?

The InChIKey is WHBKRBOYPHJXER-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN4O3/c27-21-6-3-18(4-7-21)23(26(33)34)31-15-11-20(16-31)25(32)30-13-9-17(10-14-30)22-8-5-19-2-1-12-28-24(19)29-22/h3-8,17,20,23H,1-2,9-16H2,(H,28,29)(H,33,34).

What are the key properties of 2-(4-chlorophenyl)-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]acetic acid?

2-(4-chlorophenyl)-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]acetic acid has a molecular weight of 483.01 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenyl)-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 135312196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).