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

C33H54N2 — CID 67951520

IUPAC10-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
SMILESCC1CC(C2=CCC3C(C)C4CCCCC4C(C4CCCCC4)CN(C4C=CCCC4)C3C2)CN1
InChIInChI=1S/C33H54N2/c1-23-19-27(21-34-23)26-17-18-30-24(2)29-15-9-10-16-31(29)32(25-11-5-3-6-12-25)22-35(33(30)20-26)28-13-7-4-8-14-28/h7,13,17,23-25,27-34H,3-6,8-12,14-16,18-22H2,1-2H3
InChIKeyVKUHRCMYTGCITE-UHFFFAOYSA-N
MW478.81 g/mol
LogP7.75
Rot. Bonds3

About 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

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 (PubChem CID 67951520) has the molecular formula C33H54N2 and a molecular weight of 478.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name10-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
PubChem CID67951520
Molecular FormulaC33H54N2
Molecular Weight478.81 g/mol
Exact Mass478.43
IUPAC Name10-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
SMILESCC1CC(C2=CCC3C(C)C4CCCCC4C(C4CCCCC4)CN(C4C=CCCC4)C3C2)CN1
InChIInChI=1S/C33H54N2/c1-23-19-27(21-34-23)26-17-18-30-24(2)29-15-9-10-16-31(29)32(25-11-5-3-6-12-25)22-35(33(30)20-26)28-13-7-4-8-14-28/h7,13,17,23-25,27-34H,3-6,8-12,14-16,18-22H2,1-2H3
InChIKeyVKUHRCMYTGCITE-UHFFFAOYSA-N
XLogP7.75
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.81
LogP ≤ 57.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1CC(C2=CCC3C(C)C4CCCCC4C(C4CCCCC4)CN(C4C=CCCC4)C3C2)CN1.
What is the InChIKey of 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?
The InChIKey is VKUHRCMYTGCITE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H54N2/c1-23-19-27(21-34-23)26-17-18-30-24(2)29-15-9-10-16-31(29)32(25-11-5-3-6-12-25)22-35(33(30)20-26)28-13-7-4-8-14-28/h7,13,17,23-25,27-34H,3-6,8-12,14-16,18-22H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 478.81 g/mol, XLogP of 7.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67951520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).