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

C31H44N4O3 — CID 161451599

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

(1R)-1-[6-cyclopropyl-4-(propan-2-yloxymethyl)-3-pyridinyl]-1-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one (PubChem CID 161451599) has the molecular formula C31H44N4O3 and a molecular weight of 520.72 g/mol. Its IUPAC name is (1R)-1-[6-cyclopropyl-4-(propan-2-yloxymethyl)-3-pyridinyl]-1-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one.

Molecular Properties

• Compound Name: (1R)-1-[6-cyclopropyl-4-(propan-2-yloxymethyl)-3-pyridinyl]-1-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one
• PubChem CID: 161451599
• Molecular Formula: C31H44N4O3
• Molecular Weight: 520.72 g/mol
• Exact Mass: 520.34
• IUPAC Name: (1R)-1-[6-cyclopropyl-4-(propan-2-yloxymethyl)-3-pyridinyl]-1-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one
• SMILES: CC(=O)[C@@H](c1cnc(C2CC2)cc1COC(C)C)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
• InChI: InChI=1S/C31H44N4O3/c1-21(2)38-20-25-17-29(23-9-10-23)33-18-28(25)30(22(3)36)35-15-13-27(19-35)37-16-5-4-8-26-12-11-24-7-6-14-32-31(24)34-26/h11-12,17-18,21,23,27,30H,4-10,13-16,19-20H2,1-3H3,(H,32,34)/t27-,30+/m1/s1
• InChIKey: ZIYDVDCEBISWIN-OFSOJUDTSA-N
• XLogP: 5.38
• TPSA: 76.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.72
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
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 (1R)-1-[6-cyclopropyl-4-(propan-2-yloxymethyl)-3-pyridinyl]-1-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one?

The IUPAC name of (1R)-1-[6-cyclopropyl-4-(propan-2-yloxymethyl)-3-pyridinyl]-1-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one (CID 161451599) is (1R)-1-[6-cyclopropyl-4-(propan-2-yloxymethyl)-3-pyridinyl]-1-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one.

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

The canonical SMILES for (1R)-1-[6-cyclopropyl-4-(propan-2-yloxymethyl)-3-pyridinyl]-1-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one is CC(=O)[C@@H](c1cnc(C2CC2)cc1COC(C)C)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1.

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

The InChIKey is ZIYDVDCEBISWIN-OFSOJUDTSA-N. The full InChI is InChI=1S/C31H44N4O3/c1-21(2)38-20-25-17-29(23-9-10-23)33-18-28(25)30(22(3)36)35-15-13-27(19-35)37-16-5-4-8-26-12-11-24-7-6-14-32-31(24)34-26/h11-12,17-18,21,23,27,30H,4-10,13-16,19-20H2,1-3H3,(H,32,34)/t27-,30+/m1/s1.

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

(1R)-1-[6-cyclopropyl-4-(propan-2-yloxymethyl)-3-pyridinyl]-1-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one has a molecular weight of 520.72 g/mol, XLogP of 5.38, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1-[6-cyclopropyl-4-(propan-2-yloxymethyl)-3-pyridinyl]-1-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one is sourced from PubChem (CID 161451599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).