(5Z,7Z)-2-(dimethylamino)-2-ethyl-1-[(1E,3E)-4-morpholin-4-ylcycloocta-1,3,6-trien-1-yl]undeca-5,7-dien-1-one

C27H42N2O2 — CID 155275652

IUPAC(5Z,7Z)-2-(dimethylamino)-2-ethyl-1-[(1E,3E)-4-morpholin-4-ylcycloocta-1,3,6-trien-1-yl]undeca-5,7-dien-1-one
SMILESCCC/C=C\C=C/CCC(CC)(C(=O)/C1=C/C=C(/N2CCOCC2)CC=CC1)N(C)C
InChIInChI=1S/C27H42N2O2/c1-5-7-8-9-10-11-14-19-27(6-2,28(3)4)26(30)24-15-12-13-16-25(18-17-24)29-20-22-31-23-21-29/h8-13,17-18H,5-7,14-16,19-23H2,1-4H3/b9-8-,11-10-,13-12?,24-17+,25-18+
InChIKeyIBXKVAPHHVUINI-UTJFRZDHSA-N
MW426.65 g/mol
LogP5.45
Rot. Bonds11

About (5Z,7Z)-2-(dimethylamino)-2-ethyl-1-[(1E,3E)-4-morpholin-4-ylcycloocta-1,3,6-trien-1-yl]undeca-5,7-dien-1-one

(5Z,7Z)-2-(dimethylamino)-2-ethyl-1-[(1E,3E)-4-morpholin-4-ylcycloocta-1,3,6-trien-1-yl]undeca-5,7-dien-1-one (PubChem CID 155275652) has the molecular formula C27H42N2O2 and a molecular weight of 426.65 g/mol. Its IUPAC name is (5Z,7Z)-2-(dimethylamino)-2-ethyl-1-[(1E,3E)-4-morpholin-4-ylcycloocta-1,3,6-trien-1-yl]undeca-5,7-dien-1-one.

Molecular Properties

Compound Name(5Z,7Z)-2-(dimethylamino)-2-ethyl-1-[(1E,3E)-4-morpholin-4-ylcycloocta-1,3,6-trien-1-yl]undeca-5,7-dien-1-one
PubChem CID155275652
Molecular FormulaC27H42N2O2
Molecular Weight426.65 g/mol
Exact Mass426.32
IUPAC Name(5Z,7Z)-2-(dimethylamino)-2-ethyl-1-[(1E,3E)-4-morpholin-4-ylcycloocta-1,3,6-trien-1-yl]undeca-5,7-dien-1-one
SMILESCCC/C=C\C=C/CCC(CC)(C(=O)/C1=C/C=C(/N2CCOCC2)CC=CC1)N(C)C
InChIInChI=1S/C27H42N2O2/c1-5-7-8-9-10-11-14-19-27(6-2,28(3)4)26(30)24-15-12-13-16-25(18-17-24)29-20-22-31-23-21-29/h8-13,17-18H,5-7,14-16,19-23H2,1-4H3/b9-8-,11-10-,13-12?,24-17+,25-18+
InChIKeyIBXKVAPHHVUINI-UTJFRZDHSA-N
XLogP5.45
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.65
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5Z,7Z)-2-(dimethylamino)-2-ethyl-1-[(1E,3E)-4-morpholin-4-ylcycloocta-1,3,6-trien-1-yl]undeca-5,7-dien-1-one?
The IUPAC name of (5Z,7Z)-2-(dimethylamino)-2-ethyl-1-[(1E,3E)-4-morpholin-4-ylcycloocta-1,3,6-trien-1-yl]undeca-5,7-dien-1-one (CID 155275652) is (5Z,7Z)-2-(dimethylamino)-2-ethyl-1-[(1E,3E)-4-morpholin-4-ylcycloocta-1,3,6-trien-1-yl]undeca-5,7-dien-1-one.
What is the SMILES notation for (5Z,7Z)-2-(dimethylamino)-2-ethyl-1-[(1E,3E)-4-morpholin-4-ylcycloocta-1,3,6-trien-1-yl]undeca-5,7-dien-1-one?
The canonical SMILES for (5Z,7Z)-2-(dimethylamino)-2-ethyl-1-[(1E,3E)-4-morpholin-4-ylcycloocta-1,3,6-trien-1-yl]undeca-5,7-dien-1-one is CCC/C=C\C=C/CCC(CC)(C(=O)/C1=C/C=C(/N2CCOCC2)CC=CC1)N(C)C.
What is the InChIKey of (5Z,7Z)-2-(dimethylamino)-2-ethyl-1-[(1E,3E)-4-morpholin-4-ylcycloocta-1,3,6-trien-1-yl]undeca-5,7-dien-1-one?
The InChIKey is IBXKVAPHHVUINI-UTJFRZDHSA-N. The full InChI is InChI=1S/C27H42N2O2/c1-5-7-8-9-10-11-14-19-27(6-2,28(3)4)26(30)24-15-12-13-16-25(18-17-24)29-20-22-31-23-21-29/h8-13,17-18H,5-7,14-16,19-23H2,1-4H3/b9-8-,11-10-,13-12?,24-17+,25-18+.
What are the key properties of (5Z,7Z)-2-(dimethylamino)-2-ethyl-1-[(1E,3E)-4-morpholin-4-ylcycloocta-1,3,6-trien-1-yl]undeca-5,7-dien-1-one?
(5Z,7Z)-2-(dimethylamino)-2-ethyl-1-[(1E,3E)-4-morpholin-4-ylcycloocta-1,3,6-trien-1-yl]undeca-5,7-dien-1-one has a molecular weight of 426.65 g/mol, XLogP of 5.45, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z,7Z)-2-(dimethylamino)-2-ethyl-1-[(1E,3E)-4-morpholin-4-ylcycloocta-1,3,6-trien-1-yl]undeca-5,7-dien-1-one is sourced from PubChem (CID 155275652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).