2-(3-propan-2-yloxy-4-pyridinyl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid

C27H38N4O3 — CID 166984111

About 2-(3-propan-2-yloxy-4-pyridinyl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid

2-(3-propan-2-yloxy-4-pyridinyl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid (PubChem CID 166984111) has the molecular formula C27H38N4O3 and a molecular weight of 466.63 g/mol. Its IUPAC name is 2-(3-propan-2-yloxy-4-pyridinyl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-(3-propan-2-yloxy-4-pyridinyl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid
• PubChem CID: 166984111
• Molecular Formula: C27H38N4O3
• Molecular Weight: 466.63 g/mol
• Exact Mass: 466.29
• IUPAC Name: 2-(3-propan-2-yloxy-4-pyridinyl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid
• SMILES: CC(C)Oc1cnccc1C(C(=O)O)N1CC[C@@H](CCCCCc2ccc3c(n2)NCCC3)C1
• InChI: InChI=1S/C27H38N4O3/c1-19(2)34-24-17-28-15-12-23(24)25(27(32)33)31-16-13-20(18-31)7-4-3-5-9-22-11-10-21-8-6-14-29-26(21)30-22/h10-12,15,17,19-20,25H,3-9,13-14,16,18H2,1-2H3,(H,29,30)(H,32,33)/t20-,25?/m1/s1
• InChIKey: BNPOBCZRRTZLAF-VGOKPJQXSA-N
• XLogP: 4.87
• TPSA: 87.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.63
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-(3-propan-2-yloxy-4-pyridinyl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid (CID 166984111) is 2-(3-propan-2-yloxy-4-pyridinyl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid.

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

The canonical SMILES for 2-(3-propan-2-yloxy-4-pyridinyl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid is CC(C)Oc1cnccc1C(C(=O)O)N1CC[C@@H](CCCCCc2ccc3c(n2)NCCC3)C1.

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

The InChIKey is BNPOBCZRRTZLAF-VGOKPJQXSA-N. The full InChI is InChI=1S/C27H38N4O3/c1-19(2)34-24-17-28-15-12-23(24)25(27(32)33)31-16-13-20(18-31)7-4-3-5-9-22-11-10-21-8-6-14-29-26(21)30-22/h10-12,15,17,19-20,25H,3-9,13-14,16,18H2,1-2H3,(H,29,30)(H,32,33)/t20-,25?/m1/s1.

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

2-(3-propan-2-yloxy-4-pyridinyl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid has a molecular weight of 466.63 g/mol, XLogP of 4.87, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-propan-2-yloxy-4-pyridinyl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 166984111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).