(E)-2-(1-ethyl-8-iodo-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine-2-carbonyl)-4,4-dimethylpent-2-enenitrile

C20H31IN2O — CID 177321556

IUPAC(E)-2-(1-ethyl-8-iodo-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine-2-carbonyl)-4,4-dimethylpent-2-enenitrile
SMILESCCC1C2CC(I)CCCC2CCN1C(=O)/C(C#N)=C/C(C)(C)C
InChIInChI=1S/C20H31IN2O/c1-5-18-17-11-16(21)8-6-7-14(17)9-10-23(18)19(24)15(13-22)12-20(2,3)4/h12,14,16-18H,5-11H2,1-4H3/b15-12+
InChIKeyQVGZXEXKHIVXKM-NTCAYCPXSA-N
MW442.39 g/mol
LogP5.10
Rot. Bonds2

About (E)-2-(1-ethyl-8-iodo-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine-2-carbonyl)-4,4-dimethylpent-2-enenitrile

(E)-2-(1-ethyl-8-iodo-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine-2-carbonyl)-4,4-dimethylpent-2-enenitrile (PubChem CID 177321556) has the molecular formula C20H31IN2O and a molecular weight of 442.39 g/mol. Its IUPAC name is (E)-2-(1-ethyl-8-iodo-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine-2-carbonyl)-4,4-dimethylpent-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(1-ethyl-8-iodo-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine-2-carbonyl)-4,4-dimethylpent-2-enenitrile
PubChem CID177321556
Molecular FormulaC20H31IN2O
Molecular Weight442.39 g/mol
Exact Mass442.15
IUPAC Name(E)-2-(1-ethyl-8-iodo-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine-2-carbonyl)-4,4-dimethylpent-2-enenitrile
SMILESCCC1C2CC(I)CCCC2CCN1C(=O)/C(C#N)=C/C(C)(C)C
InChIInChI=1S/C20H31IN2O/c1-5-18-17-11-16(21)8-6-7-14(17)9-10-23(18)19(24)15(13-22)12-20(2,3)4/h12,14,16-18H,5-11H2,1-4H3/b15-12+
InChIKeyQVGZXEXKHIVXKM-NTCAYCPXSA-N
XLogP5.10
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.39
LogP ≤ 55.10
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-(1-ethyl-8-iodo-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine-2-carbonyl)-4,4-dimethylpent-2-enenitrile?
The IUPAC name of (E)-2-(1-ethyl-8-iodo-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine-2-carbonyl)-4,4-dimethylpent-2-enenitrile (CID 177321556) is (E)-2-(1-ethyl-8-iodo-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine-2-carbonyl)-4,4-dimethylpent-2-enenitrile.
What is the SMILES notation for (E)-2-(1-ethyl-8-iodo-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine-2-carbonyl)-4,4-dimethylpent-2-enenitrile?
The canonical SMILES for (E)-2-(1-ethyl-8-iodo-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine-2-carbonyl)-4,4-dimethylpent-2-enenitrile is CCC1C2CC(I)CCCC2CCN1C(=O)/C(C#N)=C/C(C)(C)C.
What is the InChIKey of (E)-2-(1-ethyl-8-iodo-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine-2-carbonyl)-4,4-dimethylpent-2-enenitrile?
The InChIKey is QVGZXEXKHIVXKM-NTCAYCPXSA-N. The full InChI is InChI=1S/C20H31IN2O/c1-5-18-17-11-16(21)8-6-7-14(17)9-10-23(18)19(24)15(13-22)12-20(2,3)4/h12,14,16-18H,5-11H2,1-4H3/b15-12+.
What are the key properties of (E)-2-(1-ethyl-8-iodo-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine-2-carbonyl)-4,4-dimethylpent-2-enenitrile?
(E)-2-(1-ethyl-8-iodo-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine-2-carbonyl)-4,4-dimethylpent-2-enenitrile has a molecular weight of 442.39 g/mol, XLogP of 5.10, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1-ethyl-8-iodo-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine-2-carbonyl)-4,4-dimethylpent-2-enenitrile is sourced from PubChem (CID 177321556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).