(E)-2-(8-iodo-8-methyl-1-propan-2-yl-3,4,4a,5,6,7,9,9a-octahydro-1H-cyclohepta[c]pyridine-2-carbonyl)-4,4-dimethylpent-2-enenitrile

C22H35IN2O — CID 177322040

IUPAC(E)-2-(8-iodo-8-methyl-1-propan-2-yl-3,4,4a,5,6,7,9,9a-octahydro-1H-cyclohepta[c]pyridine-2-carbonyl)-4,4-dimethylpent-2-enenitrile
SMILESCC(C)C1C2CC(C)(I)CCCC2CCN1C(=O)/C(C#N)=C/C(C)(C)C
InChIInChI=1S/C22H35IN2O/c1-15(2)19-18-13-22(6,23)10-7-8-16(18)9-11-25(19)20(26)17(14-24)12-21(3,4)5/h12,15-16,18-19H,7-11,13H2,1-6H3/b17-12+
InChIKeyUCCSSSNYWFTNTC-SFQUDFHCSA-N
MW470.44 g/mol
LogP5.74
Rot. Bonds2

About (E)-2-(8-iodo-8-methyl-1-propan-2-yl-3,4,4a,5,6,7,9,9a-octahydro-1H-cyclohepta[c]pyridine-2-carbonyl)-4,4-dimethylpent-2-enenitrile

(E)-2-(8-iodo-8-methyl-1-propan-2-yl-3,4,4a,5,6,7,9,9a-octahydro-1H-cyclohepta[c]pyridine-2-carbonyl)-4,4-dimethylpent-2-enenitrile (PubChem CID 177322040) has the molecular formula C22H35IN2O and a molecular weight of 470.44 g/mol. Its IUPAC name is (E)-2-(8-iodo-8-methyl-1-propan-2-yl-3,4,4a,5,6,7,9,9a-octahydro-1H-cyclohepta[c]pyridine-2-carbonyl)-4,4-dimethylpent-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(8-iodo-8-methyl-1-propan-2-yl-3,4,4a,5,6,7,9,9a-octahydro-1H-cyclohepta[c]pyridine-2-carbonyl)-4,4-dimethylpent-2-enenitrile
PubChem CID177322040
Molecular FormulaC22H35IN2O
Molecular Weight470.44 g/mol
Exact Mass470.18
IUPAC Name(E)-2-(8-iodo-8-methyl-1-propan-2-yl-3,4,4a,5,6,7,9,9a-octahydro-1H-cyclohepta[c]pyridine-2-carbonyl)-4,4-dimethylpent-2-enenitrile
SMILESCC(C)C1C2CC(C)(I)CCCC2CCN1C(=O)/C(C#N)=C/C(C)(C)C
InChIInChI=1S/C22H35IN2O/c1-15(2)19-18-13-22(6,23)10-7-8-16(18)9-11-25(19)20(26)17(14-24)12-21(3,4)5/h12,15-16,18-19H,7-11,13H2,1-6H3/b17-12+
InChIKeyUCCSSSNYWFTNTC-SFQUDFHCSA-N
XLogP5.74
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.44
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-(8-iodo-8-methyl-1-propan-2-yl-3,4,4a,5,6,7,9,9a-octahydro-1H-cyclohepta[c]pyridine-2-carbonyl)-4,4-dimethylpent-2-enenitrile?
The IUPAC name of (E)-2-(8-iodo-8-methyl-1-propan-2-yl-3,4,4a,5,6,7,9,9a-octahydro-1H-cyclohepta[c]pyridine-2-carbonyl)-4,4-dimethylpent-2-enenitrile (CID 177322040) is (E)-2-(8-iodo-8-methyl-1-propan-2-yl-3,4,4a,5,6,7,9,9a-octahydro-1H-cyclohepta[c]pyridine-2-carbonyl)-4,4-dimethylpent-2-enenitrile.
What is the SMILES notation for (E)-2-(8-iodo-8-methyl-1-propan-2-yl-3,4,4a,5,6,7,9,9a-octahydro-1H-cyclohepta[c]pyridine-2-carbonyl)-4,4-dimethylpent-2-enenitrile?
The canonical SMILES for (E)-2-(8-iodo-8-methyl-1-propan-2-yl-3,4,4a,5,6,7,9,9a-octahydro-1H-cyclohepta[c]pyridine-2-carbonyl)-4,4-dimethylpent-2-enenitrile is CC(C)C1C2CC(C)(I)CCCC2CCN1C(=O)/C(C#N)=C/C(C)(C)C.
What is the InChIKey of (E)-2-(8-iodo-8-methyl-1-propan-2-yl-3,4,4a,5,6,7,9,9a-octahydro-1H-cyclohepta[c]pyridine-2-carbonyl)-4,4-dimethylpent-2-enenitrile?
The InChIKey is UCCSSSNYWFTNTC-SFQUDFHCSA-N. The full InChI is InChI=1S/C22H35IN2O/c1-15(2)19-18-13-22(6,23)10-7-8-16(18)9-11-25(19)20(26)17(14-24)12-21(3,4)5/h12,15-16,18-19H,7-11,13H2,1-6H3/b17-12+.
What are the key properties of (E)-2-(8-iodo-8-methyl-1-propan-2-yl-3,4,4a,5,6,7,9,9a-octahydro-1H-cyclohepta[c]pyridine-2-carbonyl)-4,4-dimethylpent-2-enenitrile?
(E)-2-(8-iodo-8-methyl-1-propan-2-yl-3,4,4a,5,6,7,9,9a-octahydro-1H-cyclohepta[c]pyridine-2-carbonyl)-4,4-dimethylpent-2-enenitrile has a molecular weight of 470.44 g/mol, XLogP of 5.74, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(8-iodo-8-methyl-1-propan-2-yl-3,4,4a,5,6,7,9,9a-octahydro-1H-cyclohepta[c]pyridine-2-carbonyl)-4,4-dimethylpent-2-enenitrile is sourced from PubChem (CID 177322040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).