1-(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)cycloheptane-1-carbonitrile

C18H28N2O — CID 114460064

IUPAC1-(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)cycloheptane-1-carbonitrile
SMILESCC(C)(C)C1=CCN(C(=O)C2(C#N)CCCCCC2)CC1
InChIInChI=1S/C18H28N2O/c1-17(2,3)15-8-12-20(13-9-15)16(21)18(14-19)10-6-4-5-7-11-18/h8H,4-7,9-13H2,1-3H3
InChIKeyBKJOYSLUUDJYMY-UHFFFAOYSA-N
MW288.44 g/mol
LogP4.06
Rot. Bonds1

About 1-(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)cycloheptane-1-carbonitrile

1-(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)cycloheptane-1-carbonitrile (PubChem CID 114460064) has the molecular formula C18H28N2O and a molecular weight of 288.44 g/mol. Its IUPAC name is 1-(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)cycloheptane-1-carbonitrile.

Molecular Properties

Compound Name1-(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)cycloheptane-1-carbonitrile
PubChem CID114460064
Molecular FormulaC18H28N2O
Molecular Weight288.44 g/mol
Exact Mass288.22
IUPAC Name1-(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)cycloheptane-1-carbonitrile
SMILESCC(C)(C)C1=CCN(C(=O)C2(C#N)CCCCCC2)CC1
InChIInChI=1S/C18H28N2O/c1-17(2,3)15-8-12-20(13-9-15)16(21)18(14-19)10-6-4-5-7-11-18/h8H,4-7,9-13H2,1-3H3
InChIKeyBKJOYSLUUDJYMY-UHFFFAOYSA-N
XLogP4.06
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cycloheptane-1-carbonitrile
CID 114489951
1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclohexane-1-carbonitrile
CID 115772155
(1R)-1-cyano-2-(cyclohexen-1-yl)-N-methyl-N-propan-2-ylcycloprop-2-ene-1-carboxamide
CID 71243271
4-(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclohexane-1-carbonitrile
CID 121450249
ethane;4-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclohexane-1-carbonitrile
CID 145147990
(Z)-N-(5-cyano-9-methyl-8-methylidenedecyl)-N-propyloctadec-9-enamide
CID 174178949
1-[2-(3-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]cyclohexane-1-carbonitrile
CID 175807715
2-[(1S,4S,6S)-3-methyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-6-propan-2-ylcyclohex-2-en-1-yl]acetonitrile
CID 38029996
1-cyano-N,N-bis(prop-2-enyl)cycloheptane-1-carboxamide
CID 61829800
1-cyano-N-ethyl-N-(2-methylprop-2-enyl)cycloheptane-1-carboxamide
CID 61829992
1-cyano-N-[2-(cyclohexen-1-yl)ethyl]cycloheptane-1-carboxamide
CID 61843154
1-cyano-N-ethyl-N-prop-2-enylcycloheptane-1-carboxamide
CID 81809836

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)cycloheptane-1-carbonitrile?
The IUPAC name of 1-(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)cycloheptane-1-carbonitrile (CID 114460064) is 1-(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)cycloheptane-1-carbonitrile.
What is the SMILES notation for 1-(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)cycloheptane-1-carbonitrile?
The canonical SMILES for 1-(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)cycloheptane-1-carbonitrile is CC(C)(C)C1=CCN(C(=O)C2(C#N)CCCCCC2)CC1.
What is the InChIKey of 1-(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)cycloheptane-1-carbonitrile?
The InChIKey is BKJOYSLUUDJYMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O/c1-17(2,3)15-8-12-20(13-9-15)16(21)18(14-19)10-6-4-5-7-11-18/h8H,4-7,9-13H2,1-3H3.
What are the key properties of 1-(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)cycloheptane-1-carbonitrile?
1-(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)cycloheptane-1-carbonitrile has a molecular weight of 288.44 g/mol, XLogP of 4.06, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)cycloheptane-1-carbonitrile is sourced from PubChem (CID 114460064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).