22-(4-cyclohex-2-en-1-yl-2-cyclohexylcyclohex-2-en-1-yl)-6-methyl-3-oxa-5,15,22-triazahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricos-18-ene

C38H57N3O — CID 167073856

IUPAC22-(4-cyclohex-2-en-1-yl-2-cyclohexylcyclohex-2-en-1-yl)-6-methyl-3-oxa-5,15,22-triazahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricos-18-ene
SMILESCC1CCC2C(N1)OC1C2CCC2CN3C4CC=CCC4N(C4CCC(C5C=CCCC5)C=C4C4CCCCC4)C3C21
InChIInChI=1S/C38H57N3O/c1-24-16-19-30-29-20-17-28-23-40-33-14-8-9-15-34(33)41(38(40)35(28)36(29)42-37(30)39-24)32-21-18-27(25-10-4-2-5-11-25)22-31(32)26-12-6-3-7-13-26/h4,8-10,22,24-30,32-39H,2-3,5-7,11-21,23H2,1H3
InChIKeyIDJZSXQETGVHCL-UHFFFAOYSA-N
MW571.89 g/mol
LogP7.43
Rot. Bonds3

About 22-(4-cyclohex-2-en-1-yl-2-cyclohexylcyclohex-2-en-1-yl)-6-methyl-3-oxa-5,15,22-triazahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricos-18-ene

22-(4-cyclohex-2-en-1-yl-2-cyclohexylcyclohex-2-en-1-yl)-6-methyl-3-oxa-5,15,22-triazahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricos-18-ene (PubChem CID 167073856) has the molecular formula C38H57N3O and a molecular weight of 571.89 g/mol. Its IUPAC name is 22-(4-cyclohex-2-en-1-yl-2-cyclohexylcyclohex-2-en-1-yl)-6-methyl-3-oxa-5,15,22-triazahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricos-18-ene.

Molecular Properties

Compound Name22-(4-cyclohex-2-en-1-yl-2-cyclohexylcyclohex-2-en-1-yl)-6-methyl-3-oxa-5,15,22-triazahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricos-18-ene
PubChem CID167073856
Molecular FormulaC38H57N3O
Molecular Weight571.89 g/mol
Exact Mass571.45
IUPAC Name22-(4-cyclohex-2-en-1-yl-2-cyclohexylcyclohex-2-en-1-yl)-6-methyl-3-oxa-5,15,22-triazahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricos-18-ene
SMILESCC1CCC2C(N1)OC1C2CCC2CN3C4CC=CCC4N(C4CCC(C5C=CCCC5)C=C4C4CCCCC4)C3C21
InChIInChI=1S/C38H57N3O/c1-24-16-19-30-29-20-17-28-23-40-33-14-8-9-15-34(33)41(38(40)35(28)36(29)42-37(30)39-24)32-21-18-27(25-10-4-2-5-11-25)22-31(32)26-12-6-3-7-13-26/h4,8-10,22,24-30,32-39H,2-3,5-7,11-21,23H2,1H3
InChIKeyIDJZSXQETGVHCL-UHFFFAOYSA-N
XLogP7.43
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.89
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 22-(4-cyclohex-2-en-1-yl-2-cyclohexylcyclohex-2-en-1-yl)-6-methyl-3-oxa-5,15,22-triazahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricos-18-ene with MolForge

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Related Compounds

(3S)-3-[(1R)-cyclohex-2-en-1-yl]cyclohexene
CID 95564793
3-(3-methylcyclopentyl)cycloheptene
CID 163966281
4-cyclohex-2-en-1-yl-2-cyclohex-3-en-1-yl-3,4-dihydropyridine
CID 166715381
4-[10-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-9-(1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl)-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-2-yl]-2-cyclohex-2-en-1-yl-6-(4-cyclohexyl-6-methylcyclohex-2-en-1-yl)piperidine
CID 130349439
(3R)-3-cyclohexylcycloheptene
CID 72711475
10-cyclohex-2-en-1-yl-12-cyclohexyl-5-methyl-8-(5-methylpyrrolidin-3-yl)-2,3,4,4a,5,5a,6,9,9a,11,12,12a-dodecahydro-1H-benzo[d][1]benzazocine
CID 67951520
1-[tert-butyl(dimethyl)silyl]-4-cyclohex-2-en-1-ylazetidin-2-one
CID 21458443
N'-[1,2,3,4,4a,4b,5,6,8a,9a-decahydrocarbazol-9-yl-[[12-(5-cyclohex-2-en-1-ylcyclohex-2-en-1-yl)-1,2,3,4,4a,4b,5,6,6a,6b,7,8,9,10,10a,11a,11b,12a-octadecahydro-[1]benzofuro[2,3-a]carbazol-10-yl]amino]methyl]-1-(4-cyclohexylcyclohexyl)methanediamine
CID 163607240
3-cyclohept-2-en-1-yl-6-(2-ethylphenyl)cycloheptene
CID 57204936
3-(2-methoxycyclopentyl)cyclohexene
CID 139470470
9-(1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl)-6-[9-[3-(4-cyclohexyl-2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[d]pyrimidin-3-ium-2-yl)cyclopent-2-en-1-yl]-4-methyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]-1,2,3,4,4a,4b,5,6,7,9a-decahydrocarbazole
CID 163578737
9-[(1R)-cyclohex-2-en-1-yl]-3-(9-cyclohex-2-en-1-yl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole
CID 121307545

Frequently Asked Questions

What is the IUPAC name of 22-(4-cyclohex-2-en-1-yl-2-cyclohexylcyclohex-2-en-1-yl)-6-methyl-3-oxa-5,15,22-triazahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricos-18-ene?
The IUPAC name of 22-(4-cyclohex-2-en-1-yl-2-cyclohexylcyclohex-2-en-1-yl)-6-methyl-3-oxa-5,15,22-triazahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricos-18-ene (CID 167073856) is 22-(4-cyclohex-2-en-1-yl-2-cyclohexylcyclohex-2-en-1-yl)-6-methyl-3-oxa-5,15,22-triazahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricos-18-ene.
What is the SMILES notation for 22-(4-cyclohex-2-en-1-yl-2-cyclohexylcyclohex-2-en-1-yl)-6-methyl-3-oxa-5,15,22-triazahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricos-18-ene?
The canonical SMILES for 22-(4-cyclohex-2-en-1-yl-2-cyclohexylcyclohex-2-en-1-yl)-6-methyl-3-oxa-5,15,22-triazahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricos-18-ene is CC1CCC2C(N1)OC1C2CCC2CN3C4CC=CCC4N(C4CCC(C5C=CCCC5)C=C4C4CCCCC4)C3C21.
What is the InChIKey of 22-(4-cyclohex-2-en-1-yl-2-cyclohexylcyclohex-2-en-1-yl)-6-methyl-3-oxa-5,15,22-triazahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricos-18-ene?
The InChIKey is IDJZSXQETGVHCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H57N3O/c1-24-16-19-30-29-20-17-28-23-40-33-14-8-9-15-34(33)41(38(40)35(28)36(29)42-37(30)39-24)32-21-18-27(25-10-4-2-5-11-25)22-31(32)26-12-6-3-7-13-26/h4,8-10,22,24-30,32-39H,2-3,5-7,11-21,23H2,1H3.
What are the key properties of 22-(4-cyclohex-2-en-1-yl-2-cyclohexylcyclohex-2-en-1-yl)-6-methyl-3-oxa-5,15,22-triazahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricos-18-ene?
22-(4-cyclohex-2-en-1-yl-2-cyclohexylcyclohex-2-en-1-yl)-6-methyl-3-oxa-5,15,22-triazahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricos-18-ene has a molecular weight of 571.89 g/mol, XLogP of 7.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 22-(4-cyclohex-2-en-1-yl-2-cyclohexylcyclohex-2-en-1-yl)-6-methyl-3-oxa-5,15,22-triazahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricos-18-ene is sourced from PubChem (CID 167073856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).