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

C30H42N4O4 — CID 146417392

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

2-[6-cyclopropyl-4-(propan-2-yloxymethyl)-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (PubChem CID 146417392) has the molecular formula C30H42N4O4 and a molecular weight of 522.69 g/mol. Its IUPAC name is 2-[6-cyclopropyl-4-(propan-2-yloxymethyl)-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[6-cyclopropyl-4-(propan-2-yloxymethyl)-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
• PubChem CID: 146417392
• Molecular Formula: C30H42N4O4
• Molecular Weight: 522.69 g/mol
• Exact Mass: 522.32
• IUPAC Name: 2-[6-cyclopropyl-4-(propan-2-yloxymethyl)-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
• SMILES: CC(C)OCc1cc(C2CC2)ncc1C(C(=O)O)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
• InChI: InChI=1S/C30H42N4O4/c1-20(2)38-19-23-16-27(21-8-9-21)32-17-26(23)28(30(35)36)34-14-12-25(18-34)37-15-4-3-7-24-11-10-22-6-5-13-31-29(22)33-24/h10-11,16-17,20-21,25,28H,3-9,12-15,18-19H2,1-2H3,(H,31,33)(H,35,36)/t25-,28?/m1/s1
• InChIKey: VKUSNJJMFBSWGB-RXVAYIKUSA-N
• XLogP: 4.88
• TPSA: 96.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.69
LogP ≤ 5	4.88
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-[6-cyclopropyl-4-(propan-2-yloxymethyl)-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?

The IUPAC name of 2-[6-cyclopropyl-4-(propan-2-yloxymethyl)-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (CID 146417392) is 2-[6-cyclopropyl-4-(propan-2-yloxymethyl)-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.

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

The canonical SMILES for 2-[6-cyclopropyl-4-(propan-2-yloxymethyl)-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is CC(C)OCc1cc(C2CC2)ncc1C(C(=O)O)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1.

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

The InChIKey is VKUSNJJMFBSWGB-RXVAYIKUSA-N. The full InChI is InChI=1S/C30H42N4O4/c1-20(2)38-19-23-16-27(21-8-9-21)32-17-26(23)28(30(35)36)34-14-12-25(18-34)37-15-4-3-7-24-11-10-22-6-5-13-31-29(22)33-24/h10-11,16-17,20-21,25,28H,3-9,12-15,18-19H2,1-2H3,(H,31,33)(H,35,36)/t25-,28?/m1/s1.

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

2-[6-cyclopropyl-4-(propan-2-yloxymethyl)-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid has a molecular weight of 522.69 g/mol, XLogP of 4.88, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-cyclopropyl-4-(propan-2-yloxymethyl)-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 146417392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).