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

C18H27IN2O2 — CID 177321917

IUPAC(E)-4-hydroxy-2-(8-iodo-1-methyl-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine-2-carbonyl)-4-methylpent-2-enenitrile
SMILESCC1C2CC(I)CCCC2CCN1C(=O)/C(C#N)=C/C(C)(C)O
InChIInChI=1S/C18H27IN2O2/c1-12-16-9-15(19)6-4-5-13(16)7-8-21(12)17(22)14(11-20)10-18(2,3)23/h10,12-13,15-16,23H,4-9H2,1-3H3/b14-10+
InChIKeyPZNCGYDBMMPUQD-GXDHUFHOSA-N
MW430.33 g/mol
LogP3.44
Rot. Bonds2

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

(E)-4-hydroxy-2-(8-iodo-1-methyl-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine-2-carbonyl)-4-methylpent-2-enenitrile (PubChem CID 177321917) has the molecular formula C18H27IN2O2 and a molecular weight of 430.33 g/mol. Its IUPAC name is (E)-4-hydroxy-2-(8-iodo-1-methyl-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine-2-carbonyl)-4-methylpent-2-enenitrile.

Molecular Properties

Compound Name(E)-4-hydroxy-2-(8-iodo-1-methyl-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine-2-carbonyl)-4-methylpent-2-enenitrile
PubChem CID177321917
Molecular FormulaC18H27IN2O2
Molecular Weight430.33 g/mol
Exact Mass430.11
IUPAC Name(E)-4-hydroxy-2-(8-iodo-1-methyl-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine-2-carbonyl)-4-methylpent-2-enenitrile
SMILESCC1C2CC(I)CCCC2CCN1C(=O)/C(C#N)=C/C(C)(C)O
InChIInChI=1S/C18H27IN2O2/c1-12-16-9-15(19)6-4-5-13(16)7-8-21(12)17(22)14(11-20)10-18(2,3)23/h10,12-13,15-16,23H,4-9H2,1-3H3/b14-10+
InChIKeyPZNCGYDBMMPUQD-GXDHUFHOSA-N
XLogP3.44
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.33
LogP ≤ 53.44
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)-4-hydroxy-2-(8-iodo-1-methyl-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine-2-carbonyl)-4-methylpent-2-enenitrile?
The IUPAC name of (E)-4-hydroxy-2-(8-iodo-1-methyl-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine-2-carbonyl)-4-methylpent-2-enenitrile (CID 177321917) is (E)-4-hydroxy-2-(8-iodo-1-methyl-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine-2-carbonyl)-4-methylpent-2-enenitrile.
What is the SMILES notation for (E)-4-hydroxy-2-(8-iodo-1-methyl-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine-2-carbonyl)-4-methylpent-2-enenitrile?
The canonical SMILES for (E)-4-hydroxy-2-(8-iodo-1-methyl-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine-2-carbonyl)-4-methylpent-2-enenitrile is CC1C2CC(I)CCCC2CCN1C(=O)/C(C#N)=C/C(C)(C)O.
What is the InChIKey of (E)-4-hydroxy-2-(8-iodo-1-methyl-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine-2-carbonyl)-4-methylpent-2-enenitrile?
The InChIKey is PZNCGYDBMMPUQD-GXDHUFHOSA-N. The full InChI is InChI=1S/C18H27IN2O2/c1-12-16-9-15(19)6-4-5-13(16)7-8-21(12)17(22)14(11-20)10-18(2,3)23/h10,12-13,15-16,23H,4-9H2,1-3H3/b14-10+.
What are the key properties of (E)-4-hydroxy-2-(8-iodo-1-methyl-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine-2-carbonyl)-4-methylpent-2-enenitrile?
(E)-4-hydroxy-2-(8-iodo-1-methyl-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine-2-carbonyl)-4-methylpent-2-enenitrile has a molecular weight of 430.33 g/mol, XLogP of 3.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-hydroxy-2-(8-iodo-1-methyl-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine-2-carbonyl)-4-methylpent-2-enenitrile is sourced from PubChem (CID 177321917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).