(3S)-3-(2-cyclobutyl-3-pyridinyl)-3-[(3R)-3-[4-[(7R)-5,6,7,8-tetrahydroquinolin-7-yl]butoxy]pyrrolidin-1-yl]prop-1-en-2-ol

C29H39N3O2 — CID 157462848

About (3S)-3-(2-cyclobutyl-3-pyridinyl)-3-[(3R)-3-[4-[(7R)-5,6,7,8-tetrahydroquinolin-7-yl]butoxy]pyrrolidin-1-yl]prop-1-en-2-ol

(3S)-3-(2-cyclobutyl-3-pyridinyl)-3-[(3R)-3-[4-[(7R)-5,6,7,8-tetrahydroquinolin-7-yl]butoxy]pyrrolidin-1-yl]prop-1-en-2-ol (PubChem CID 157462848) has the molecular formula C29H39N3O2 and a molecular weight of 461.65 g/mol. Its IUPAC name is (3S)-3-(2-cyclobutyl-3-pyridinyl)-3-[(3R)-3-[4-[(7R)-5,6,7,8-tetrahydroquinolin-7-yl]butoxy]pyrrolidin-1-yl]prop-1-en-2-ol.

Molecular Properties

• Compound Name: (3S)-3-(2-cyclobutyl-3-pyridinyl)-3-[(3R)-3-[4-[(7R)-5,6,7,8-tetrahydroquinolin-7-yl]butoxy]pyrrolidin-1-yl]prop-1-en-2-ol
• PubChem CID: 157462848
• Molecular Formula: C29H39N3O2
• Molecular Weight: 461.65 g/mol
• Exact Mass: 461.30
• IUPAC Name: (3S)-3-(2-cyclobutyl-3-pyridinyl)-3-[(3R)-3-[4-[(7R)-5,6,7,8-tetrahydroquinolin-7-yl]butoxy]pyrrolidin-1-yl]prop-1-en-2-ol
• SMILES: C=C(O)[C@H](c1cccnc1C1CCC1)N1CC[C@@H](OCCCC[C@@H]2CCc3cccnc3C2)C1
• InChI: InChI=1S/C29H39N3O2/c1-21(33)29(26-11-6-16-31-28(26)24-8-4-9-24)32-17-14-25(20-32)34-18-3-2-7-22-12-13-23-10-5-15-30-27(23)19-22/h5-6,10-11,15-16,22,24-25,29,33H,1-4,7-9,12-14,17-20H2/t22-,25-,29-/m1/s1
• InChIKey: BUDCAUOKHOXDOK-FZWQGKLBSA-N
• XLogP: 5.92
• TPSA: 58.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.65
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-cyclobutyl-3-pyridinyl)-3-[(3R)-3-[4-[(7R)-5,6,7,8-tetrahydroquinolin-7-yl]butoxy]pyrrolidin-1-yl]prop-1-en-2-ol?

The IUPAC name of (3S)-3-(2-cyclobutyl-3-pyridinyl)-3-[(3R)-3-[4-[(7R)-5,6,7,8-tetrahydroquinolin-7-yl]butoxy]pyrrolidin-1-yl]prop-1-en-2-ol (CID 157462848) is (3S)-3-(2-cyclobutyl-3-pyridinyl)-3-[(3R)-3-[4-[(7R)-5,6,7,8-tetrahydroquinolin-7-yl]butoxy]pyrrolidin-1-yl]prop-1-en-2-ol.

What is the SMILES notation for (3S)-3-(2-cyclobutyl-3-pyridinyl)-3-[(3R)-3-[4-[(7R)-5,6,7,8-tetrahydroquinolin-7-yl]butoxy]pyrrolidin-1-yl]prop-1-en-2-ol?

The canonical SMILES for (3S)-3-(2-cyclobutyl-3-pyridinyl)-3-[(3R)-3-[4-[(7R)-5,6,7,8-tetrahydroquinolin-7-yl]butoxy]pyrrolidin-1-yl]prop-1-en-2-ol is C=C(O)[C@H](c1cccnc1C1CCC1)N1CC[C@@H](OCCCC[C@@H]2CCc3cccnc3C2)C1.

What is the InChIKey of (3S)-3-(2-cyclobutyl-3-pyridinyl)-3-[(3R)-3-[4-[(7R)-5,6,7,8-tetrahydroquinolin-7-yl]butoxy]pyrrolidin-1-yl]prop-1-en-2-ol?

The InChIKey is BUDCAUOKHOXDOK-FZWQGKLBSA-N. The full InChI is InChI=1S/C29H39N3O2/c1-21(33)29(26-11-6-16-31-28(26)24-8-4-9-24)32-17-14-25(20-32)34-18-3-2-7-22-12-13-23-10-5-15-30-27(23)19-22/h5-6,10-11,15-16,22,24-25,29,33H,1-4,7-9,12-14,17-20H2/t22-,25-,29-/m1/s1.

What are the key properties of (3S)-3-(2-cyclobutyl-3-pyridinyl)-3-[(3R)-3-[4-[(7R)-5,6,7,8-tetrahydroquinolin-7-yl]butoxy]pyrrolidin-1-yl]prop-1-en-2-ol?

(3S)-3-(2-cyclobutyl-3-pyridinyl)-3-[(3R)-3-[4-[(7R)-5,6,7,8-tetrahydroquinolin-7-yl]butoxy]pyrrolidin-1-yl]prop-1-en-2-ol has a molecular weight of 461.65 g/mol, XLogP of 5.92, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-(2-cyclobutyl-3-pyridinyl)-3-[(3R)-3-[4-[(7R)-5,6,7,8-tetrahydroquinolin-7-yl]butoxy]pyrrolidin-1-yl]prop-1-en-2-ol is sourced from PubChem (CID 157462848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).