4-[4-[2-(2,3-dihydropyridin-3-yl)ethyl]phenyl]-3-[(1E,5E)-5-(2,2-dimethylpropyl)cyclonona-1,5-dien-1-yl]-3-methylbutan-1-ol

C32H47NO — CID 143661258

IUPAC4-[4-[2-(2,3-dihydropyridin-3-yl)ethyl]phenyl]-3-[(1E,5E)-5-(2,2-dimethylpropyl)cyclonona-1,5-dien-1-yl]-3-methylbutan-1-ol
SMILESCC(C)(C)C/C1=C/CCC/C(C(C)(CCO)Cc2ccc(CCC3C=CC=NC3)cc2)=C\CC1
InChIInChI=1S/C32H47NO/c1-31(2,3)23-27-9-5-6-12-30(13-7-10-27)32(4,20-22-34)24-28-17-14-26(15-18-28)16-19-29-11-8-21-33-25-29/h8-9,11,13-15,17-18,21,29,34H,5-7,10,12,16,19-20,22-25H2,1-4H3/b27-9+,30-13+
InChIKeyHZYFATWAGBAZHZ-KTKRPCNFSA-N
MW461.73 g/mol
LogP8.06
Rot. Bonds9

About 4-[4-[2-(2,3-dihydropyridin-3-yl)ethyl]phenyl]-3-[(1E,5E)-5-(2,2-dimethylpropyl)cyclonona-1,5-dien-1-yl]-3-methylbutan-1-ol

4-[4-[2-(2,3-dihydropyridin-3-yl)ethyl]phenyl]-3-[(1E,5E)-5-(2,2-dimethylpropyl)cyclonona-1,5-dien-1-yl]-3-methylbutan-1-ol (PubChem CID 143661258) has the molecular formula C32H47NO and a molecular weight of 461.73 g/mol. Its IUPAC name is 4-[4-[2-(2,3-dihydropyridin-3-yl)ethyl]phenyl]-3-[(1E,5E)-5-(2,2-dimethylpropyl)cyclonona-1,5-dien-1-yl]-3-methylbutan-1-ol.

Molecular Properties

Compound Name4-[4-[2-(2,3-dihydropyridin-3-yl)ethyl]phenyl]-3-[(1E,5E)-5-(2,2-dimethylpropyl)cyclonona-1,5-dien-1-yl]-3-methylbutan-1-ol
PubChem CID143661258
Molecular FormulaC32H47NO
Molecular Weight461.73 g/mol
Exact Mass461.37
IUPAC Name4-[4-[2-(2,3-dihydropyridin-3-yl)ethyl]phenyl]-3-[(1E,5E)-5-(2,2-dimethylpropyl)cyclonona-1,5-dien-1-yl]-3-methylbutan-1-ol
SMILESCC(C)(C)C/C1=C/CCC/C(C(C)(CCO)Cc2ccc(CCC3C=CC=NC3)cc2)=C\CC1
InChIInChI=1S/C32H47NO/c1-31(2,3)23-27-9-5-6-12-30(13-7-10-27)32(4,20-22-34)24-28-17-14-26(15-18-28)16-19-29-11-8-21-33-25-29/h8-9,11,13-15,17-18,21,29,34H,5-7,10,12,16,19-20,22-25H2,1-4H3/b27-9+,30-13+
InChIKeyHZYFATWAGBAZHZ-KTKRPCNFSA-N
XLogP8.06
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.73
LogP ≤ 58.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(2,3-dihydropyridin-3-yl)ethyl]phenyl]-3-[(1E,5E)-5-(2,2-dimethylpropyl)cyclonona-1,5-dien-1-yl]-3-methylbutan-1-ol?
The IUPAC name of 4-[4-[2-(2,3-dihydropyridin-3-yl)ethyl]phenyl]-3-[(1E,5E)-5-(2,2-dimethylpropyl)cyclonona-1,5-dien-1-yl]-3-methylbutan-1-ol (CID 143661258) is 4-[4-[2-(2,3-dihydropyridin-3-yl)ethyl]phenyl]-3-[(1E,5E)-5-(2,2-dimethylpropyl)cyclonona-1,5-dien-1-yl]-3-methylbutan-1-ol.
What is the SMILES notation for 4-[4-[2-(2,3-dihydropyridin-3-yl)ethyl]phenyl]-3-[(1E,5E)-5-(2,2-dimethylpropyl)cyclonona-1,5-dien-1-yl]-3-methylbutan-1-ol?
The canonical SMILES for 4-[4-[2-(2,3-dihydropyridin-3-yl)ethyl]phenyl]-3-[(1E,5E)-5-(2,2-dimethylpropyl)cyclonona-1,5-dien-1-yl]-3-methylbutan-1-ol is CC(C)(C)C/C1=C/CCC/C(C(C)(CCO)Cc2ccc(CCC3C=CC=NC3)cc2)=C\CC1.
What is the InChIKey of 4-[4-[2-(2,3-dihydropyridin-3-yl)ethyl]phenyl]-3-[(1E,5E)-5-(2,2-dimethylpropyl)cyclonona-1,5-dien-1-yl]-3-methylbutan-1-ol?
The InChIKey is HZYFATWAGBAZHZ-KTKRPCNFSA-N. The full InChI is InChI=1S/C32H47NO/c1-31(2,3)23-27-9-5-6-12-30(13-7-10-27)32(4,20-22-34)24-28-17-14-26(15-18-28)16-19-29-11-8-21-33-25-29/h8-9,11,13-15,17-18,21,29,34H,5-7,10,12,16,19-20,22-25H2,1-4H3/b27-9+,30-13+.
What are the key properties of 4-[4-[2-(2,3-dihydropyridin-3-yl)ethyl]phenyl]-3-[(1E,5E)-5-(2,2-dimethylpropyl)cyclonona-1,5-dien-1-yl]-3-methylbutan-1-ol?
4-[4-[2-(2,3-dihydropyridin-3-yl)ethyl]phenyl]-3-[(1E,5E)-5-(2,2-dimethylpropyl)cyclonona-1,5-dien-1-yl]-3-methylbutan-1-ol has a molecular weight of 461.73 g/mol, XLogP of 8.06, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(2,3-dihydropyridin-3-yl)ethyl]phenyl]-3-[(1E,5E)-5-(2,2-dimethylpropyl)cyclonona-1,5-dien-1-yl]-3-methylbutan-1-ol is sourced from PubChem (CID 143661258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).