4-[(2R)-2-cyclohexyl-1-(2,2-dimethylbut-3-enoyl)-2H-pyridin-3-yl]-1-[(2R)-2-cyclohexyl-2H-pyridin-1-yl]-2,2-dimethylbutan-1-one

C34H50N2O2 — CID 137469837

IUPAC4-[(2R)-2-cyclohexyl-1-(2,2-dimethylbut-3-enoyl)-2H-pyridin-3-yl]-1-[(2R)-2-cyclohexyl-2H-pyridin-1-yl]-2,2-dimethylbutan-1-one
SMILESC=CC(C)(C)C(=O)N1C=CC=C(CCC(C)(C)C(=O)N2C=CC=C[C@H]2C2CCCCC2)[C@H]1C1CCCCC1
InChIInChI=1S/C34H50N2O2/c1-6-33(2,3)31(37)36-25-15-20-28(30(36)27-18-11-8-12-19-27)22-23-34(4,5)32(38)35-24-14-13-21-29(35)26-16-9-7-10-17-26/h6,13-15,20-21,24-27,29-30H,1,7-12,16-19,22-23H2,2-5H3/t29-,30+/m0/s1
InChIKeyXPZBLPBXIUWVNL-XZWHSSHBSA-N
MW518.79 g/mol
LogP8.10
Rot. Bonds8

About 4-[(2R)-2-cyclohexyl-1-(2,2-dimethylbut-3-enoyl)-2H-pyridin-3-yl]-1-[(2R)-2-cyclohexyl-2H-pyridin-1-yl]-2,2-dimethylbutan-1-one

4-[(2R)-2-cyclohexyl-1-(2,2-dimethylbut-3-enoyl)-2H-pyridin-3-yl]-1-[(2R)-2-cyclohexyl-2H-pyridin-1-yl]-2,2-dimethylbutan-1-one (PubChem CID 137469837) has the molecular formula C34H50N2O2 and a molecular weight of 518.79 g/mol. Its IUPAC name is 4-[(2R)-2-cyclohexyl-1-(2,2-dimethylbut-3-enoyl)-2H-pyridin-3-yl]-1-[(2R)-2-cyclohexyl-2H-pyridin-1-yl]-2,2-dimethylbutan-1-one.

Molecular Properties

Compound Name4-[(2R)-2-cyclohexyl-1-(2,2-dimethylbut-3-enoyl)-2H-pyridin-3-yl]-1-[(2R)-2-cyclohexyl-2H-pyridin-1-yl]-2,2-dimethylbutan-1-one
PubChem CID137469837
Molecular FormulaC34H50N2O2
Molecular Weight518.79 g/mol
Exact Mass518.39
IUPAC Name4-[(2R)-2-cyclohexyl-1-(2,2-dimethylbut-3-enoyl)-2H-pyridin-3-yl]-1-[(2R)-2-cyclohexyl-2H-pyridin-1-yl]-2,2-dimethylbutan-1-one
SMILESC=CC(C)(C)C(=O)N1C=CC=C(CCC(C)(C)C(=O)N2C=CC=C[C@H]2C2CCCCC2)[C@H]1C1CCCCC1
InChIInChI=1S/C34H50N2O2/c1-6-33(2,3)31(37)36-25-15-20-28(30(36)27-18-11-8-12-19-27)22-23-34(4,5)32(38)35-24-14-13-21-29(35)26-16-9-7-10-17-26/h6,13-15,20-21,24-27,29-30H,1,7-12,16-19,22-23H2,2-5H3/t29-,30+/m0/s1
InChIKeyXPZBLPBXIUWVNL-XZWHSSHBSA-N
XLogP8.10
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.79
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[(2R)-2-cyclohexyl-1-(2,2-dimethylbut-3-enoyl)-2H-pyridin-3-yl]-1-[(2R)-2-cyclohexyl-2H-pyridin-1-yl]-2,2-dimethylbutan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-2-cyclohexyl-1-(2,2-dimethylbut-3-enoyl)-2H-pyridin-3-yl]-1-[(2R)-2-cyclohexyl-2H-pyridin-1-yl]-2,2-dimethylbutan-1-one?
The IUPAC name of 4-[(2R)-2-cyclohexyl-1-(2,2-dimethylbut-3-enoyl)-2H-pyridin-3-yl]-1-[(2R)-2-cyclohexyl-2H-pyridin-1-yl]-2,2-dimethylbutan-1-one (CID 137469837) is 4-[(2R)-2-cyclohexyl-1-(2,2-dimethylbut-3-enoyl)-2H-pyridin-3-yl]-1-[(2R)-2-cyclohexyl-2H-pyridin-1-yl]-2,2-dimethylbutan-1-one.
What is the SMILES notation for 4-[(2R)-2-cyclohexyl-1-(2,2-dimethylbut-3-enoyl)-2H-pyridin-3-yl]-1-[(2R)-2-cyclohexyl-2H-pyridin-1-yl]-2,2-dimethylbutan-1-one?
The canonical SMILES for 4-[(2R)-2-cyclohexyl-1-(2,2-dimethylbut-3-enoyl)-2H-pyridin-3-yl]-1-[(2R)-2-cyclohexyl-2H-pyridin-1-yl]-2,2-dimethylbutan-1-one is C=CC(C)(C)C(=O)N1C=CC=C(CCC(C)(C)C(=O)N2C=CC=C[C@H]2C2CCCCC2)[C@H]1C1CCCCC1.
What is the InChIKey of 4-[(2R)-2-cyclohexyl-1-(2,2-dimethylbut-3-enoyl)-2H-pyridin-3-yl]-1-[(2R)-2-cyclohexyl-2H-pyridin-1-yl]-2,2-dimethylbutan-1-one?
The InChIKey is XPZBLPBXIUWVNL-XZWHSSHBSA-N. The full InChI is InChI=1S/C34H50N2O2/c1-6-33(2,3)31(37)36-25-15-20-28(30(36)27-18-11-8-12-19-27)22-23-34(4,5)32(38)35-24-14-13-21-29(35)26-16-9-7-10-17-26/h6,13-15,20-21,24-27,29-30H,1,7-12,16-19,22-23H2,2-5H3/t29-,30+/m0/s1.
What are the key properties of 4-[(2R)-2-cyclohexyl-1-(2,2-dimethylbut-3-enoyl)-2H-pyridin-3-yl]-1-[(2R)-2-cyclohexyl-2H-pyridin-1-yl]-2,2-dimethylbutan-1-one?
4-[(2R)-2-cyclohexyl-1-(2,2-dimethylbut-3-enoyl)-2H-pyridin-3-yl]-1-[(2R)-2-cyclohexyl-2H-pyridin-1-yl]-2,2-dimethylbutan-1-one has a molecular weight of 518.79 g/mol, XLogP of 8.10, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-2-cyclohexyl-1-(2,2-dimethylbut-3-enoyl)-2H-pyridin-3-yl]-1-[(2R)-2-cyclohexyl-2H-pyridin-1-yl]-2,2-dimethylbutan-1-one is sourced from PubChem (CID 137469837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).