10-cyclohepta-1,3,5-trien-1-yl-3-[(3Z,5Z)-4-(1,1-difluoroethyl)-6-ethyl-3-methylocta-1,3,5,7-tetraen-2-yl]-8-propyl-3-azaspiro[5.5]undecane

C33H47F2N — CID 129019213

IUPAC10-cyclohepta-1,3,5-trien-1-yl-3-[(3Z,5Z)-4-(1,1-difluoroethyl)-6-ethyl-3-methylocta-1,3,5,7-tetraen-2-yl]-8-propyl-3-azaspiro[5.5]undecane
SMILESC=C/C(=C\C(=C(/C)C(=C)N1CCC2(CC1)CC(CCC)CC(C1=CC=CC=CC1)C2)C(C)(F)F)CC
InChIInChI=1S/C33H47F2N/c1-7-14-28-21-30(29-15-12-10-11-13-16-29)24-33(23-28)17-19-36(20-18-33)26(5)25(4)31(32(6,34)35)22-27(8-2)9-3/h8,10-13,15,22,28,30H,2,5,7,9,14,16-21,23-24H2,1,3-4,6H3/b27-22+,31-25-
InChIKeyWCRILVFNJZCLQV-PTJVJRRBSA-N
MW495.74 g/mol
LogP9.74
Rot. Bonds9

About 10-cyclohepta-1,3,5-trien-1-yl-3-[(3Z,5Z)-4-(1,1-difluoroethyl)-6-ethyl-3-methylocta-1,3,5,7-tetraen-2-yl]-8-propyl-3-azaspiro[5.5]undecane

10-cyclohepta-1,3,5-trien-1-yl-3-[(3Z,5Z)-4-(1,1-difluoroethyl)-6-ethyl-3-methylocta-1,3,5,7-tetraen-2-yl]-8-propyl-3-azaspiro[5.5]undecane (PubChem CID 129019213) has the molecular formula C33H47F2N and a molecular weight of 495.74 g/mol. Its IUPAC name is 10-cyclohepta-1,3,5-trien-1-yl-3-[(3Z,5Z)-4-(1,1-difluoroethyl)-6-ethyl-3-methylocta-1,3,5,7-tetraen-2-yl]-8-propyl-3-azaspiro[5.5]undecane.

Molecular Properties

Compound Name10-cyclohepta-1,3,5-trien-1-yl-3-[(3Z,5Z)-4-(1,1-difluoroethyl)-6-ethyl-3-methylocta-1,3,5,7-tetraen-2-yl]-8-propyl-3-azaspiro[5.5]undecane
PubChem CID129019213
Molecular FormulaC33H47F2N
Molecular Weight495.74 g/mol
Exact Mass495.37
IUPAC Name10-cyclohepta-1,3,5-trien-1-yl-3-[(3Z,5Z)-4-(1,1-difluoroethyl)-6-ethyl-3-methylocta-1,3,5,7-tetraen-2-yl]-8-propyl-3-azaspiro[5.5]undecane
SMILESC=C/C(=C\C(=C(/C)C(=C)N1CCC2(CC1)CC(CCC)CC(C1=CC=CC=CC1)C2)C(C)(F)F)CC
InChIInChI=1S/C33H47F2N/c1-7-14-28-21-30(29-15-12-10-11-13-16-29)24-33(23-28)17-19-36(20-18-33)26(5)25(4)31(32(6,34)35)22-27(8-2)9-3/h8,10-13,15,22,28,30H,2,5,7,9,14,16-21,23-24H2,1,3-4,6H3/b27-22+,31-25-
InChIKeyWCRILVFNJZCLQV-PTJVJRRBSA-N
XLogP9.74
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.74
LogP ≤ 59.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-cyclohepta-1,3,5-trien-1-yl-3-[(3Z,5Z)-4-(1,1-difluoroethyl)-6-ethyl-3-methylocta-1,3,5,7-tetraen-2-yl]-8-propyl-3-azaspiro[5.5]undecane?
The IUPAC name of 10-cyclohepta-1,3,5-trien-1-yl-3-[(3Z,5Z)-4-(1,1-difluoroethyl)-6-ethyl-3-methylocta-1,3,5,7-tetraen-2-yl]-8-propyl-3-azaspiro[5.5]undecane (CID 129019213) is 10-cyclohepta-1,3,5-trien-1-yl-3-[(3Z,5Z)-4-(1,1-difluoroethyl)-6-ethyl-3-methylocta-1,3,5,7-tetraen-2-yl]-8-propyl-3-azaspiro[5.5]undecane.
What is the SMILES notation for 10-cyclohepta-1,3,5-trien-1-yl-3-[(3Z,5Z)-4-(1,1-difluoroethyl)-6-ethyl-3-methylocta-1,3,5,7-tetraen-2-yl]-8-propyl-3-azaspiro[5.5]undecane?
The canonical SMILES for 10-cyclohepta-1,3,5-trien-1-yl-3-[(3Z,5Z)-4-(1,1-difluoroethyl)-6-ethyl-3-methylocta-1,3,5,7-tetraen-2-yl]-8-propyl-3-azaspiro[5.5]undecane is C=C/C(=C\C(=C(/C)C(=C)N1CCC2(CC1)CC(CCC)CC(C1=CC=CC=CC1)C2)C(C)(F)F)CC.
What is the InChIKey of 10-cyclohepta-1,3,5-trien-1-yl-3-[(3Z,5Z)-4-(1,1-difluoroethyl)-6-ethyl-3-methylocta-1,3,5,7-tetraen-2-yl]-8-propyl-3-azaspiro[5.5]undecane?
The InChIKey is WCRILVFNJZCLQV-PTJVJRRBSA-N. The full InChI is InChI=1S/C33H47F2N/c1-7-14-28-21-30(29-15-12-10-11-13-16-29)24-33(23-28)17-19-36(20-18-33)26(5)25(4)31(32(6,34)35)22-27(8-2)9-3/h8,10-13,15,22,28,30H,2,5,7,9,14,16-21,23-24H2,1,3-4,6H3/b27-22+,31-25-.
What are the key properties of 10-cyclohepta-1,3,5-trien-1-yl-3-[(3Z,5Z)-4-(1,1-difluoroethyl)-6-ethyl-3-methylocta-1,3,5,7-tetraen-2-yl]-8-propyl-3-azaspiro[5.5]undecane?
10-cyclohepta-1,3,5-trien-1-yl-3-[(3Z,5Z)-4-(1,1-difluoroethyl)-6-ethyl-3-methylocta-1,3,5,7-tetraen-2-yl]-8-propyl-3-azaspiro[5.5]undecane has a molecular weight of 495.74 g/mol, XLogP of 9.74, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10-cyclohepta-1,3,5-trien-1-yl-3-[(3Z,5Z)-4-(1,1-difluoroethyl)-6-ethyl-3-methylocta-1,3,5,7-tetraen-2-yl]-8-propyl-3-azaspiro[5.5]undecane is sourced from PubChem (CID 129019213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).