[(E)-[(1S,3E,4R)-3-(1,3-benzodioxol-5-ylmethylidene)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] cyclohexanecarboxylate

C25H31NO4 — CID 7295924

IUPAC[(E)-[(1S,3E,4R)-3-(1,3-benzodioxol-5-ylmethylidene)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] cyclohexanecarboxylate
SMILESCC1(C)[C@H]2CC[C@]1(C)C(=N/OC(=O)C1CCCCC1)/C2=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C25H31NO4/c1-24(2)19-11-12-25(24,3)22(26-30-23(27)17-7-5-4-6-8-17)18(19)13-16-9-10-20-21(14-16)29-15-28-20/h9-10,13-14,17,19H,4-8,11-12,15H2,1-3H3/b18-13+,26-22+/t19-,25+/m0/s1
InChIKeyCSHRWEZQTOFHHH-UGGYBFNTSA-N
MW409.53 g/mol
LogP5.73
Rot. Bonds3

About [(E)-[(1S,3E,4R)-3-(1,3-benzodioxol-5-ylmethylidene)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] cyclohexanecarboxylate

[(E)-[(1S,3E,4R)-3-(1,3-benzodioxol-5-ylmethylidene)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] cyclohexanecarboxylate (PubChem CID 7295924) has the molecular formula C25H31NO4 and a molecular weight of 409.53 g/mol. Its IUPAC name is [(E)-[(1S,3E,4R)-3-(1,3-benzodioxol-5-ylmethylidene)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] cyclohexanecarboxylate.

Molecular Properties

Compound Name[(E)-[(1S,3E,4R)-3-(1,3-benzodioxol-5-ylmethylidene)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] cyclohexanecarboxylate
PubChem CID7295924
Molecular FormulaC25H31NO4
Molecular Weight409.53 g/mol
Exact Mass409.23
IUPAC Name[(E)-[(1S,3E,4R)-3-(1,3-benzodioxol-5-ylmethylidene)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] cyclohexanecarboxylate
SMILESCC1(C)[C@H]2CC[C@]1(C)C(=N/OC(=O)C1CCCCC1)/C2=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C25H31NO4/c1-24(2)19-11-12-25(24,3)22(26-30-23(27)17-7-5-4-6-8-17)18(19)13-16-9-10-20-21(14-16)29-15-28-20/h9-10,13-14,17,19H,4-8,11-12,15H2,1-3H3/b18-13+,26-22+/t19-,25+/m0/s1
InChIKeyCSHRWEZQTOFHHH-UGGYBFNTSA-N
XLogP5.73
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.53
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[[3-(1,3-benzodioxol-5-ylmethylidene)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] cyclohexanecarboxylate
CID 5106847
[(E)-[(1S,3E,4S)-3-(1,3-benzodioxol-5-ylmethylidene)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 3,3-dimethylbutanoate
CID 23351885
[(E)-[(1R,3E,4R)-3-(1,3-benzodioxol-5-ylmethylidene)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-methylbenzoate
CID 22575100
[[3-(1,3-benzodioxol-5-ylmethylidene)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-methylbenzoate
CID 4235661
[(Z)-[(3E)-3-[(4-chlorophenyl)methylidene]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2,4-dichlorobenzoate
CID 134100742
ethyl 1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperidine-3-carboxylate
CID 5350759
ethyl (3S)-1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperidine-3-carboxylate
CID 885010
(2E)-5-(1,3-benzodioxol-5-yl)-N,N-dicyclohexylpenta-2,4-dienamide
CID 88780505
(1R,6R,7S)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 40556162
(1R,4S)-N-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine
CID 134991844
(E)-3-(1,3-benzodioxol-5-yl)-N-cycloheptyl-N-methylprop-2-enamide
CID 51287153
(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1275129

Frequently Asked Questions

What is the IUPAC name of [(E)-[(1S,3E,4R)-3-(1,3-benzodioxol-5-ylmethylidene)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] cyclohexanecarboxylate?
The IUPAC name of [(E)-[(1S,3E,4R)-3-(1,3-benzodioxol-5-ylmethylidene)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] cyclohexanecarboxylate (CID 7295924) is [(E)-[(1S,3E,4R)-3-(1,3-benzodioxol-5-ylmethylidene)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] cyclohexanecarboxylate.
What is the SMILES notation for [(E)-[(1S,3E,4R)-3-(1,3-benzodioxol-5-ylmethylidene)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] cyclohexanecarboxylate?
The canonical SMILES for [(E)-[(1S,3E,4R)-3-(1,3-benzodioxol-5-ylmethylidene)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] cyclohexanecarboxylate is CC1(C)[C@H]2CC[C@]1(C)C(=N/OC(=O)C1CCCCC1)/C2=C/c1ccc2c(c1)OCO2.
What is the InChIKey of [(E)-[(1S,3E,4R)-3-(1,3-benzodioxol-5-ylmethylidene)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] cyclohexanecarboxylate?
The InChIKey is CSHRWEZQTOFHHH-UGGYBFNTSA-N. The full InChI is InChI=1S/C25H31NO4/c1-24(2)19-11-12-25(24,3)22(26-30-23(27)17-7-5-4-6-8-17)18(19)13-16-9-10-20-21(14-16)29-15-28-20/h9-10,13-14,17,19H,4-8,11-12,15H2,1-3H3/b18-13+,26-22+/t19-,25+/m0/s1.
What are the key properties of [(E)-[(1S,3E,4R)-3-(1,3-benzodioxol-5-ylmethylidene)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] cyclohexanecarboxylate?
[(E)-[(1S,3E,4R)-3-(1,3-benzodioxol-5-ylmethylidene)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] cyclohexanecarboxylate has a molecular weight of 409.53 g/mol, XLogP of 5.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[(1S,3E,4R)-3-(1,3-benzodioxol-5-ylmethylidene)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] cyclohexanecarboxylate is sourced from PubChem (CID 7295924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).