(2E,3E)-1-cyclopentyl-3-ethylidene-2-[1-(2-methoxy-4-methylanilino)ethenylimino]-4-methyl-6-prop-2-enyl-1,4-diazepan-5-one

C26H36N4O2 — CID 143809854

IUPAC(2E,3E)-1-cyclopentyl-3-ethylidene-2-[1-(2-methoxy-4-methylanilino)ethenylimino]-4-methyl-6-prop-2-enyl-1,4-diazepan-5-one
SMILESC=CCC1CN(C2CCCC2)C(=N/C(=C)Nc2ccc(C)cc2OC)/C(=C\C)N(C)C1=O
InChIInChI=1S/C26H36N4O2/c1-7-11-20-17-30(21-12-9-10-13-21)25(23(8-2)29(5)26(20)31)28-19(4)27-22-15-14-18(3)16-24(22)32-6/h7-8,14-16,20-21,27H,1,4,9-13,17H2,2-3,5-6H3/b23-8+,28-25+
InChIKeyIWISVAIVDBWUMG-VLFATWLVSA-N
MW436.60 g/mol
LogP5.10
Rot. Bonds7

About (2E,3E)-1-cyclopentyl-3-ethylidene-2-[1-(2-methoxy-4-methylanilino)ethenylimino]-4-methyl-6-prop-2-enyl-1,4-diazepan-5-one

(2E,3E)-1-cyclopentyl-3-ethylidene-2-[1-(2-methoxy-4-methylanilino)ethenylimino]-4-methyl-6-prop-2-enyl-1,4-diazepan-5-one (PubChem CID 143809854) has the molecular formula C26H36N4O2 and a molecular weight of 436.60 g/mol. Its IUPAC name is (2E,3E)-1-cyclopentyl-3-ethylidene-2-[1-(2-methoxy-4-methylanilino)ethenylimino]-4-methyl-6-prop-2-enyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name(2E,3E)-1-cyclopentyl-3-ethylidene-2-[1-(2-methoxy-4-methylanilino)ethenylimino]-4-methyl-6-prop-2-enyl-1,4-diazepan-5-one
PubChem CID143809854
Molecular FormulaC26H36N4O2
Molecular Weight436.60 g/mol
Exact Mass436.28
IUPAC Name(2E,3E)-1-cyclopentyl-3-ethylidene-2-[1-(2-methoxy-4-methylanilino)ethenylimino]-4-methyl-6-prop-2-enyl-1,4-diazepan-5-one
SMILESC=CCC1CN(C2CCCC2)C(=N/C(=C)Nc2ccc(C)cc2OC)/C(=C\C)N(C)C1=O
InChIInChI=1S/C26H36N4O2/c1-7-11-20-17-30(21-12-9-10-13-21)25(23(8-2)29(5)26(20)31)28-19(4)27-22-15-14-18(3)16-24(22)32-6/h7-8,14-16,20-21,27H,1,4,9-13,17H2,2-3,5-6H3/b23-8+,28-25+
InChIKeyIWISVAIVDBWUMG-VLFATWLVSA-N
XLogP5.10
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.60
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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4-[[(E)-1-[(E)-[(3E)-1-cyclopentyl-6-ethyl-3-ethylidene-4-methyl-5-oxopiperazin-2-ylidene]amino]-2-methylbut-1-enyl]amino]-3-methoxy-N-piperidin-4-ylbenzamide
CID 143896462
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Frequently Asked Questions

What is the IUPAC name of (2E,3E)-1-cyclopentyl-3-ethylidene-2-[1-(2-methoxy-4-methylanilino)ethenylimino]-4-methyl-6-prop-2-enyl-1,4-diazepan-5-one?
The IUPAC name of (2E,3E)-1-cyclopentyl-3-ethylidene-2-[1-(2-methoxy-4-methylanilino)ethenylimino]-4-methyl-6-prop-2-enyl-1,4-diazepan-5-one (CID 143809854) is (2E,3E)-1-cyclopentyl-3-ethylidene-2-[1-(2-methoxy-4-methylanilino)ethenylimino]-4-methyl-6-prop-2-enyl-1,4-diazepan-5-one.
What is the SMILES notation for (2E,3E)-1-cyclopentyl-3-ethylidene-2-[1-(2-methoxy-4-methylanilino)ethenylimino]-4-methyl-6-prop-2-enyl-1,4-diazepan-5-one?
The canonical SMILES for (2E,3E)-1-cyclopentyl-3-ethylidene-2-[1-(2-methoxy-4-methylanilino)ethenylimino]-4-methyl-6-prop-2-enyl-1,4-diazepan-5-one is C=CCC1CN(C2CCCC2)C(=N/C(=C)Nc2ccc(C)cc2OC)/C(=C\C)N(C)C1=O.
What is the InChIKey of (2E,3E)-1-cyclopentyl-3-ethylidene-2-[1-(2-methoxy-4-methylanilino)ethenylimino]-4-methyl-6-prop-2-enyl-1,4-diazepan-5-one?
The InChIKey is IWISVAIVDBWUMG-VLFATWLVSA-N. The full InChI is InChI=1S/C26H36N4O2/c1-7-11-20-17-30(21-12-9-10-13-21)25(23(8-2)29(5)26(20)31)28-19(4)27-22-15-14-18(3)16-24(22)32-6/h7-8,14-16,20-21,27H,1,4,9-13,17H2,2-3,5-6H3/b23-8+,28-25+.
What are the key properties of (2E,3E)-1-cyclopentyl-3-ethylidene-2-[1-(2-methoxy-4-methylanilino)ethenylimino]-4-methyl-6-prop-2-enyl-1,4-diazepan-5-one?
(2E,3E)-1-cyclopentyl-3-ethylidene-2-[1-(2-methoxy-4-methylanilino)ethenylimino]-4-methyl-6-prop-2-enyl-1,4-diazepan-5-one has a molecular weight of 436.60 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3E)-1-cyclopentyl-3-ethylidene-2-[1-(2-methoxy-4-methylanilino)ethenylimino]-4-methyl-6-prop-2-enyl-1,4-diazepan-5-one is sourced from PubChem (CID 143809854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).