(3R)-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;1-[2-(3,3-difluorocyclobutyl)-3-pyridinyl]-1-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one;methane;bis(3-[2-(3-methoxycyclobutyl)-3-pyridinyl]-3-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]prop-1-en-2-ol)

C₁₁₈H₁₆₁F₂N₁₃O₁₀ — CID 159939087

About (3R)-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;1-[2-(3,3-difluorocyclobutyl)-3-pyridinyl]-1-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one;methane;bis(3-[2-(3-methoxycyclobutyl)-3-pyridinyl]-3-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]prop-1-en-2-ol)

(3R)-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;1-[2-(3,3-difluorocyclobutyl)-3-pyridinyl]-1-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one;methane;bis(3-[2-(3-methoxycyclobutyl)-3-pyridinyl]-3-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]prop-1-en-2-ol) (PubChem CID 159939087) has the molecular formula C₁₁₈H₁₆₁F₂N₁₃O₁₀ and a molecular weight of 1959.66 g/mol. Its IUPAC name is (3R)-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;1-[2-(3,3-difluorocyclobutyl)-3-pyridinyl]-1-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one;methane;bis(3-[2-(3-methoxycyclobutyl)-3-pyridinyl]-3-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]prop-1-en-2-ol).

Molecular Properties

• Compound Name: (3R)-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;1-[2-(3,3-difluorocyclobutyl)-3-pyridinyl]-1-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one;methane;bis(3-[2-(3-methoxycyclobutyl)-3-pyridinyl]-3-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]prop-1-en-2-ol)
• PubChem CID: 159939087
• Molecular Formula: C₁₁₈H₁₆₁F₂N₁₃O₁₀
• Molecular Weight: 1959.66 g/mol
• Exact Mass: 1958.25
• IUPAC Name: (3R)-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;1-[2-(3,3-difluorocyclobutyl)-3-pyridinyl]-1-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one;methane;bis(3-[2-(3-methoxycyclobutyl)-3-pyridinyl]-3-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]prop-1-en-2-ol)
• SMILES: C.C=C(O)C(c1cccnc1C1CC(OC)C1)N1CC[C@@H](OCCCCc2ccc3c(n2)CCCC3)C1.C=C(O)C(c1cccnc1C1CC(OC)C1)N1CC[C@@H](OCCCCc2ccc3c(n2)CCCC3)C1.C=C(O)[C@@H](c1cccnc1C1CCC1)N1CC[C@@H](OCCCC[C@@H]2CCc3cccnc3C2)C1.CC(=O)C(c1cccnc1C1CC(F)(F)C1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
• InChI: InChI=1S/2C30H41N3O3.C29H39N3O2.C28H36F2N4O2.CH4/c2*1-21(34)30(27-10-7-15-31-29(27)23-18-26(19-23)35-2)33-16-14-25(20-33)36-17-6-5-9-24-13-12-22-8-3-4-11-28(22)32-24;1-21(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;1-19(35)26(24-8-5-12-31-25(24)21-16-28(29,30)17-21)34-14-11-23(18-34)36-15-3-2-7-22-10-9-20-6-4-13-32-27(20)33-22;/h2*7,10,12-13,15,23,25-26,30,34H,1,3-6,8-9,11,14,16-20H2,2H3;5-6,10-11,15-16,22,24-25,29,33H,1-4,7-9,12-14,17-20H2;5,8-10,12,21,23,26H,2-4,6-7,11,13-18H2,1H3,(H,32,33);1H4/t2*23?,25-,26?,30?;22-,25-,29+;23-,26?;/m1111./s1
• InChIKey: OAQGQUQGUNDWEG-LYRMUDSESA-N
• XLogP: 22.60
• TPSA: 261.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 23
• Rotatable Bonds: 42
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1959.66
LogP ≤ 5	22.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	23

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 (3R)-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;1-[2-(3,3-difluorocyclobutyl)-3-pyridinyl]-1-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one;methane;bis(3-[2-(3-methoxycyclobutyl)-3-pyridinyl]-3-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]prop-1-en-2-ol)?

The IUPAC name of (3R)-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;1-[2-(3,3-difluorocyclobutyl)-3-pyridinyl]-1-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one;methane;bis(3-[2-(3-methoxycyclobutyl)-3-pyridinyl]-3-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]prop-1-en-2-ol) (CID 159939087) is (3R)-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;1-[2-(3,3-difluorocyclobutyl)-3-pyridinyl]-1-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one;methane;bis(3-[2-(3-methoxycyclobutyl)-3-pyridinyl]-3-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]prop-1-en-2-ol).

What is the SMILES notation for (3R)-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;1-[2-(3,3-difluorocyclobutyl)-3-pyridinyl]-1-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one;methane;bis(3-[2-(3-methoxycyclobutyl)-3-pyridinyl]-3-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]prop-1-en-2-ol)?

The canonical SMILES for (3R)-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;1-[2-(3,3-difluorocyclobutyl)-3-pyridinyl]-1-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one;methane;bis(3-[2-(3-methoxycyclobutyl)-3-pyridinyl]-3-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]prop-1-en-2-ol) is C.C=C(O)C(c1cccnc1C1CC(OC)C1)N1CC[C@@H](OCCCCc2ccc3c(n2)CCCC3)C1.C=C(O)C(c1cccnc1C1CC(OC)C1)N1CC[C@@H](OCCCCc2ccc3c(n2)CCCC3)C1.C=C(O)[C@@H](c1cccnc1C1CCC1)N1CC[C@@H](OCCCC[C@@H]2CCc3cccnc3C2)C1.CC(=O)C(c1cccnc1C1CC(F)(F)C1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1.

What is the InChIKey of (3R)-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;1-[2-(3,3-difluorocyclobutyl)-3-pyridinyl]-1-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one;methane;bis(3-[2-(3-methoxycyclobutyl)-3-pyridinyl]-3-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]prop-1-en-2-ol)?

The InChIKey is OAQGQUQGUNDWEG-LYRMUDSESA-N. The full InChI is InChI=1S/2C30H41N3O3.C29H39N3O2.C28H36F2N4O2.CH4/c2*1-21(34)30(27-10-7-15-31-29(27)23-18-26(19-23)35-2)33-16-14-25(20-33)36-17-6-5-9-24-13-12-22-8-3-4-11-28(22)32-24;1-21(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;1-19(35)26(24-8-5-12-31-25(24)21-16-28(29,30)17-21)34-14-11-23(18-34)36-15-3-2-7-22-10-9-20-6-4-13-32-27(20)33-22;/h2*7,10,12-13,15,23,25-26,30,34H,1,3-6,8-9,11,14,16-20H2,2H3;5-6,10-11,15-16,22,24-25,29,33H,1-4,7-9,12-14,17-20H2;5,8-10,12,21,23,26H,2-4,6-7,11,13-18H2,1H3,(H,32,33);1H4/t2*23?,25-,26?,30?;22-,25-,29+;23-,26?;/m1111./s1.

What are the key properties of (3R)-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;1-[2-(3,3-difluorocyclobutyl)-3-pyridinyl]-1-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one;methane;bis(3-[2-(3-methoxycyclobutyl)-3-pyridinyl]-3-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]prop-1-en-2-ol)?

(3R)-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;1-[2-(3,3-difluorocyclobutyl)-3-pyridinyl]-1-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one;methane;bis(3-[2-(3-methoxycyclobutyl)-3-pyridinyl]-3-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]prop-1-en-2-ol) has a molecular weight of 1959.66 g/mol, XLogP of 22.60, 42 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-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;1-[2-(3,3-difluorocyclobutyl)-3-pyridinyl]-1-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one;methane;bis(3-[2-(3-methoxycyclobutyl)-3-pyridinyl]-3-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]prop-1-en-2-ol) is sourced from PubChem (CID 159939087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159939087 — identifiers, structure, computed properties (public domain)

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