10-cyclohepta-1,6-dien-1-yl-3-[1-(4-methylcyclohepta-1,3-dien-1-yl)ethenyl]-8-propyl-3-azaspiro[5.5]undecane

C30H45N — CID 129018921

IUPAC10-cyclohepta-1,6-dien-1-yl-3-[1-(4-methylcyclohepta-1,3-dien-1-yl)ethenyl]-8-propyl-3-azaspiro[5.5]undecane
SMILESC=C(C1=CC=C(C)CCC1)N1CCC2(CC1)CC(CCC)CC(C1=CCCCC=C1)C2
InChIInChI=1S/C30H45N/c1-4-10-26-21-29(28-12-7-5-6-8-13-28)23-30(22-26)17-19-31(20-18-30)25(3)27-14-9-11-24(2)15-16-27/h7,12-13,15-16,26,29H,3-6,8-11,14,17-23H2,1-2H3
InChIKeyJUWPACNMBCEDCW-UHFFFAOYSA-N
MW419.70 g/mol
LogP8.52
Rot. Bonds5

About 10-cyclohepta-1,6-dien-1-yl-3-[1-(4-methylcyclohepta-1,3-dien-1-yl)ethenyl]-8-propyl-3-azaspiro[5.5]undecane

10-cyclohepta-1,6-dien-1-yl-3-[1-(4-methylcyclohepta-1,3-dien-1-yl)ethenyl]-8-propyl-3-azaspiro[5.5]undecane (PubChem CID 129018921) has the molecular formula C30H45N and a molecular weight of 419.70 g/mol. Its IUPAC name is 10-cyclohepta-1,6-dien-1-yl-3-[1-(4-methylcyclohepta-1,3-dien-1-yl)ethenyl]-8-propyl-3-azaspiro[5.5]undecane.

Molecular Properties

Compound Name10-cyclohepta-1,6-dien-1-yl-3-[1-(4-methylcyclohepta-1,3-dien-1-yl)ethenyl]-8-propyl-3-azaspiro[5.5]undecane
PubChem CID129018921
Molecular FormulaC30H45N
Molecular Weight419.70 g/mol
Exact Mass419.36
IUPAC Name10-cyclohepta-1,6-dien-1-yl-3-[1-(4-methylcyclohepta-1,3-dien-1-yl)ethenyl]-8-propyl-3-azaspiro[5.5]undecane
SMILESC=C(C1=CC=C(C)CCC1)N1CCC2(CC1)CC(CCC)CC(C1=CCCCC=C1)C2
InChIInChI=1S/C30H45N/c1-4-10-26-21-29(28-12-7-5-6-8-13-28)23-30(22-26)17-19-31(20-18-30)25(3)27-14-9-11-24(2)15-16-27/h7,12-13,15-16,26,29H,3-6,8-11,14,17-23H2,1-2H3
InChIKeyJUWPACNMBCEDCW-UHFFFAOYSA-N
XLogP8.52
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.70
LogP ≤ 58.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 10-cyclohepta-1,6-dien-1-yl-3-[1-(4-methylcyclohepta-1,3-dien-1-yl)ethenyl]-8-propyl-3-azaspiro[5.5]undecane with MolForge

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Related Compounds

N-[(2-butyl-2-ethenyl-4-ethyl-5-fluoro-4-methylcycloheptyl)methyl]-8-ethyl-N-methylbicyclo[3.2.2]nona-1(7),5(9),6-trien-6-amine
CID 123489149
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
(8S,10E)-3-[1-[4-(2,2-difluoroethyl)-3-ethylcyclohepta-1,3-dien-1-yl]ethenyl]-8-(2-methylpropyl)-10-[(2Z)-penta-2,4-dienylidene]-3-azaspiro[5.5]undecane
CID 130370966
(10E)-3-(3-tert-butyl-2-fluoro-6-methyl-7-methylidenecyclohepta-2,4-dien-1-yl)-10-[(3Z)-hexa-3,5-dienylidene]-3-azaspiro[5.5]undecane
CID 130371001
1-Butyl-4-[5-fluoro-2-(3,3,5,5-tetramethylcyclohexyl)cyclohepta-1,3,5-trien-1-yl]piperidine
CID 143071797
1-(4-fluorobutyl)-4-[(2E,4Z)-3-(3,3,5,5-tetramethylcyclohexyl)hexa-2,4-dien-2-yl]piperazine
CID 143071683
(5Z)-1,1-dimethyl-3-propyl-5-propylidenecyclohexane;(5E)-1-methyl-3-propyl-5-propylidenepiperidine
CID 54437464
(17R)-17-methyl-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-1(21),5,7,13(22),19-pentaene
CID 68142827
3-Azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-1(21),5,7,13(22),19-pentaene
CID 70632886
15-Ethyl-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-1(21),5,7,13(22),19-pentaene
CID 70633368
15-Propyl-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-1(21),5,7,13(22),19-pentaene
CID 70633457
9-Methyl-3-(2,4,5-trimethyldeca-5,7,9-trien-2-yl)-3-azaspiro[5.5]undecane
CID 90690760

Frequently Asked Questions

What is the IUPAC name of 10-cyclohepta-1,6-dien-1-yl-3-[1-(4-methylcyclohepta-1,3-dien-1-yl)ethenyl]-8-propyl-3-azaspiro[5.5]undecane?
The IUPAC name of 10-cyclohepta-1,6-dien-1-yl-3-[1-(4-methylcyclohepta-1,3-dien-1-yl)ethenyl]-8-propyl-3-azaspiro[5.5]undecane (CID 129018921) is 10-cyclohepta-1,6-dien-1-yl-3-[1-(4-methylcyclohepta-1,3-dien-1-yl)ethenyl]-8-propyl-3-azaspiro[5.5]undecane.
What is the SMILES notation for 10-cyclohepta-1,6-dien-1-yl-3-[1-(4-methylcyclohepta-1,3-dien-1-yl)ethenyl]-8-propyl-3-azaspiro[5.5]undecane?
The canonical SMILES for 10-cyclohepta-1,6-dien-1-yl-3-[1-(4-methylcyclohepta-1,3-dien-1-yl)ethenyl]-8-propyl-3-azaspiro[5.5]undecane is C=C(C1=CC=C(C)CCC1)N1CCC2(CC1)CC(CCC)CC(C1=CCCCC=C1)C2.
What is the InChIKey of 10-cyclohepta-1,6-dien-1-yl-3-[1-(4-methylcyclohepta-1,3-dien-1-yl)ethenyl]-8-propyl-3-azaspiro[5.5]undecane?
The InChIKey is JUWPACNMBCEDCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45N/c1-4-10-26-21-29(28-12-7-5-6-8-13-28)23-30(22-26)17-19-31(20-18-30)25(3)27-14-9-11-24(2)15-16-27/h7,12-13,15-16,26,29H,3-6,8-11,14,17-23H2,1-2H3.
What are the key properties of 10-cyclohepta-1,6-dien-1-yl-3-[1-(4-methylcyclohepta-1,3-dien-1-yl)ethenyl]-8-propyl-3-azaspiro[5.5]undecane?
10-cyclohepta-1,6-dien-1-yl-3-[1-(4-methylcyclohepta-1,3-dien-1-yl)ethenyl]-8-propyl-3-azaspiro[5.5]undecane has a molecular weight of 419.70 g/mol, XLogP of 8.52, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10-cyclohepta-1,6-dien-1-yl-3-[1-(4-methylcyclohepta-1,3-dien-1-yl)ethenyl]-8-propyl-3-azaspiro[5.5]undecane is sourced from PubChem (CID 129018921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).