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

C19H29IN2O2 — CID 177321558

IUPAC(E)-5-hydroxy-2-(8-iodo-1-methyl-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine-2-carbonyl)-4,4-dimethylpent-2-enenitrile
SMILESCC1C2CC(I)CCCC2CCN1C(=O)/C(C#N)=C/C(C)(C)CO
InChIInChI=1S/C19H29IN2O2/c1-13-17-9-16(20)6-4-5-14(17)7-8-22(13)18(24)15(11-21)10-19(2,3)12-23/h10,13-14,16-17,23H,4-9,12H2,1-3H3/b15-10+
InChIKeyGJCQQJZQSYNFKG-XNTDXEJSSA-N
MW444.36 g/mol
LogP3.69
Rot. Bonds3

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

(E)-5-hydroxy-2-(8-iodo-1-methyl-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine-2-carbonyl)-4,4-dimethylpent-2-enenitrile (PubChem CID 177321558) has the molecular formula C19H29IN2O2 and a molecular weight of 444.36 g/mol. Its IUPAC name is (E)-5-hydroxy-2-(8-iodo-1-methyl-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)-5-hydroxy-2-(8-iodo-1-methyl-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine-2-carbonyl)-4,4-dimethylpent-2-enenitrile
PubChem CID177321558
Molecular FormulaC19H29IN2O2
Molecular Weight444.36 g/mol
Exact Mass444.13
IUPAC Name(E)-5-hydroxy-2-(8-iodo-1-methyl-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine-2-carbonyl)-4,4-dimethylpent-2-enenitrile
SMILESCC1C2CC(I)CCCC2CCN1C(=O)/C(C#N)=C/C(C)(C)CO
InChIInChI=1S/C19H29IN2O2/c1-13-17-9-16(20)6-4-5-14(17)7-8-22(13)18(24)15(11-21)10-19(2,3)12-23/h10,13-14,16-17,23H,4-9,12H2,1-3H3/b15-10+
InChIKeyGJCQQJZQSYNFKG-XNTDXEJSSA-N
XLogP3.69
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.36
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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)-5-hydroxy-2-(8-iodo-1-methyl-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)-5-hydroxy-2-(8-iodo-1-methyl-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine-2-carbonyl)-4,4-dimethylpent-2-enenitrile (CID 177321558) is (E)-5-hydroxy-2-(8-iodo-1-methyl-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)-5-hydroxy-2-(8-iodo-1-methyl-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)-5-hydroxy-2-(8-iodo-1-methyl-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine-2-carbonyl)-4,4-dimethylpent-2-enenitrile is CC1C2CC(I)CCCC2CCN1C(=O)/C(C#N)=C/C(C)(C)CO.
What is the InChIKey of (E)-5-hydroxy-2-(8-iodo-1-methyl-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine-2-carbonyl)-4,4-dimethylpent-2-enenitrile?
The InChIKey is GJCQQJZQSYNFKG-XNTDXEJSSA-N. The full InChI is InChI=1S/C19H29IN2O2/c1-13-17-9-16(20)6-4-5-14(17)7-8-22(13)18(24)15(11-21)10-19(2,3)12-23/h10,13-14,16-17,23H,4-9,12H2,1-3H3/b15-10+.
What are the key properties of (E)-5-hydroxy-2-(8-iodo-1-methyl-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine-2-carbonyl)-4,4-dimethylpent-2-enenitrile?
(E)-5-hydroxy-2-(8-iodo-1-methyl-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 444.36 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-hydroxy-2-(8-iodo-1-methyl-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 177321558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).