2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid

C27H36N4O4 — CID 146417177

About 2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid

2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (PubChem CID 146417177) has the molecular formula C27H36N4O4 and a molecular weight of 480.61 g/mol. Its IUPAC name is 2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
• PubChem CID: 146417177
• Molecular Formula: C27H36N4O4
• Molecular Weight: 480.61 g/mol
• Exact Mass: 480.27
• IUPAC Name: 2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
• SMILES: COc1cc(CCCCO[C@@H]2CCN(C(C(=O)O)c3cccnc3C3CC3)C2)nc2c1CCCN2
• InChI: InChI=1S/C27H36N4O4/c1-34-23-16-19(30-26-21(23)7-4-13-29-26)6-2-3-15-35-20-11-14-31(17-20)25(27(32)33)22-8-5-12-28-24(22)18-9-10-18/h5,8,12,16,18,20,25H,2-4,6-7,9-11,13-15,17H2,1H3,(H,29,30)(H,32,33)/t20-,25?/m1/s1
• InChIKey: FNSXAOFANYBZLA-VGOKPJQXSA-N
• XLogP: 3.96
• TPSA: 96.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.61
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?

The IUPAC name of 2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (CID 146417177) is 2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.

What is the SMILES notation for 2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?

The canonical SMILES for 2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is COc1cc(CCCCO[C@@H]2CCN(C(C(=O)O)c3cccnc3C3CC3)C2)nc2c1CCCN2.

What is the InChIKey of 2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?

The InChIKey is FNSXAOFANYBZLA-VGOKPJQXSA-N. The full InChI is InChI=1S/C27H36N4O4/c1-34-23-16-19(30-26-21(23)7-4-13-29-26)6-2-3-15-35-20-11-14-31(17-20)25(27(32)33)22-8-5-12-28-24(22)18-9-10-18/h5,8,12,16,18,20,25H,2-4,6-7,9-11,13-15,17H2,1H3,(H,29,30)(H,32,33)/t20-,25?/m1/s1.

What are the key properties of 2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?

2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid has a molecular weight of 480.61 g/mol, XLogP of 3.96, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 146417177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).