(E)-2-[2-[4-iodo-4-(1-methylcyclooctyl)cycloheptyl]pyrrolidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile

C28H45IN2O — CID 177321828

IUPAC(E)-2-[2-[4-iodo-4-(1-methylcyclooctyl)cycloheptyl]pyrrolidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile
SMILESCC(C)(C)/C=C(\C#N)C(=O)N1CCCC1C1CCCC(I)(C2(C)CCCCCCC2)CC1
InChIInChI=1S/C28H45IN2O/c1-26(2,3)20-23(21-30)25(32)31-19-11-13-24(31)22-12-10-17-28(29,18-14-22)27(4)15-8-6-5-7-9-16-27/h20,22,24H,5-19H2,1-4H3/b23-20+
InChIKeyYXWYLDCVDNFGDO-BSYVCWPDSA-N
MW552.59 g/mol
LogP7.98
Rot. Bonds3

About (E)-2-[2-[4-iodo-4-(1-methylcyclooctyl)cycloheptyl]pyrrolidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile

(E)-2-[2-[4-iodo-4-(1-methylcyclooctyl)cycloheptyl]pyrrolidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile (PubChem CID 177321828) has the molecular formula C28H45IN2O and a molecular weight of 552.59 g/mol. Its IUPAC name is (E)-2-[2-[4-iodo-4-(1-methylcyclooctyl)cycloheptyl]pyrrolidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile.

Molecular Properties

Compound Name(E)-2-[2-[4-iodo-4-(1-methylcyclooctyl)cycloheptyl]pyrrolidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile
PubChem CID177321828
Molecular FormulaC28H45IN2O
Molecular Weight552.59 g/mol
Exact Mass552.26
IUPAC Name(E)-2-[2-[4-iodo-4-(1-methylcyclooctyl)cycloheptyl]pyrrolidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile
SMILESCC(C)(C)/C=C(\C#N)C(=O)N1CCCC1C1CCCC(I)(C2(C)CCCCCCC2)CC1
InChIInChI=1S/C28H45IN2O/c1-26(2,3)20-23(21-30)25(32)31-19-11-13-24(31)22-12-10-17-28(29,18-14-22)27(4)15-8-6-5-7-9-16-27/h20,22,24H,5-19H2,1-4H3/b23-20+
InChIKeyYXWYLDCVDNFGDO-BSYVCWPDSA-N
XLogP7.98
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.59
LogP ≤ 57.98
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-[2-[4-iodo-4-(1-methylcyclooctyl)cycloheptyl]pyrrolidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile?
The IUPAC name of (E)-2-[2-[4-iodo-4-(1-methylcyclooctyl)cycloheptyl]pyrrolidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile (CID 177321828) is (E)-2-[2-[4-iodo-4-(1-methylcyclooctyl)cycloheptyl]pyrrolidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile.
What is the SMILES notation for (E)-2-[2-[4-iodo-4-(1-methylcyclooctyl)cycloheptyl]pyrrolidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile?
The canonical SMILES for (E)-2-[2-[4-iodo-4-(1-methylcyclooctyl)cycloheptyl]pyrrolidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile is CC(C)(C)/C=C(\C#N)C(=O)N1CCCC1C1CCCC(I)(C2(C)CCCCCCC2)CC1.
What is the InChIKey of (E)-2-[2-[4-iodo-4-(1-methylcyclooctyl)cycloheptyl]pyrrolidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile?
The InChIKey is YXWYLDCVDNFGDO-BSYVCWPDSA-N. The full InChI is InChI=1S/C28H45IN2O/c1-26(2,3)20-23(21-30)25(32)31-19-11-13-24(31)22-12-10-17-28(29,18-14-22)27(4)15-8-6-5-7-9-16-27/h20,22,24H,5-19H2,1-4H3/b23-20+.
What are the key properties of (E)-2-[2-[4-iodo-4-(1-methylcyclooctyl)cycloheptyl]pyrrolidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile?
(E)-2-[2-[4-iodo-4-(1-methylcyclooctyl)cycloheptyl]pyrrolidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile has a molecular weight of 552.59 g/mol, XLogP of 7.98, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[2-[4-iodo-4-(1-methylcyclooctyl)cycloheptyl]pyrrolidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile is sourced from PubChem (CID 177321828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).