(12Z)-8-[2-(azetidin-2-yl)-3,4-dihydro-2H-pyrrol-4-yl]-10-cyclohex-2-en-1-yl-12-[3-(cyclohexen-1-yl)cyclohex-3-en-1-yl]-5-methyl-2,3,4,4a,5,5a,6,7,8,9,9a,11-dodecahydro-1H-benzo[d][1]benzazocine

C41H61N3 — CID 67951517

IUPAC(12Z)-8-[2-(azetidin-2-yl)-3,4-dihydro-2H-pyrrol-4-yl]-10-cyclohex-2-en-1-yl-12-[3-(cyclohexen-1-yl)cyclohex-3-en-1-yl]-5-methyl-2,3,4,4a,5,5a,6,7,8,9,9a,11-dodecahydro-1H-benzo[d][1]benzazocine
SMILESCC1C2CCCC/C2=C(\C2CCC=C(C3=CCCCC3)C2)CN(C2C=CCCC2)C2CC(C3C=NC(C4CCN4)C3)CCC12
InChIInChI=1S/C41H61N3/c1-28-35-17-8-9-18-37(35)38(32-14-10-13-30(23-32)29-11-4-2-5-12-29)27-44(34-15-6-3-7-16-34)41-25-31(19-20-36(28)41)33-24-40(43-26-33)39-21-22-42-39/h6,11,13,15,26,28,31-36,39-42H,2-5,7-10,12,14,16-25,27H2,1H3/b38-37+
InChIKeyGLXRGEFJKQHAMV-HEFFKOSUSA-N
MW595.96 g/mol
LogP9.37
Rot. Bonds5

About (12Z)-8-[2-(azetidin-2-yl)-3,4-dihydro-2H-pyrrol-4-yl]-10-cyclohex-2-en-1-yl-12-[3-(cyclohexen-1-yl)cyclohex-3-en-1-yl]-5-methyl-2,3,4,4a,5,5a,6,7,8,9,9a,11-dodecahydro-1H-benzo[d][1]benzazocine

(12Z)-8-[2-(azetidin-2-yl)-3,4-dihydro-2H-pyrrol-4-yl]-10-cyclohex-2-en-1-yl-12-[3-(cyclohexen-1-yl)cyclohex-3-en-1-yl]-5-methyl-2,3,4,4a,5,5a,6,7,8,9,9a,11-dodecahydro-1H-benzo[d][1]benzazocine (PubChem CID 67951517) has the molecular formula C41H61N3 and a molecular weight of 595.96 g/mol. Its IUPAC name is (12Z)-8-[2-(azetidin-2-yl)-3,4-dihydro-2H-pyrrol-4-yl]-10-cyclohex-2-en-1-yl-12-[3-(cyclohexen-1-yl)cyclohex-3-en-1-yl]-5-methyl-2,3,4,4a,5,5a,6,7,8,9,9a,11-dodecahydro-1H-benzo[d][1]benzazocine.

Molecular Properties

Compound Name(12Z)-8-[2-(azetidin-2-yl)-3,4-dihydro-2H-pyrrol-4-yl]-10-cyclohex-2-en-1-yl-12-[3-(cyclohexen-1-yl)cyclohex-3-en-1-yl]-5-methyl-2,3,4,4a,5,5a,6,7,8,9,9a,11-dodecahydro-1H-benzo[d][1]benzazocine
PubChem CID67951517
Molecular FormulaC41H61N3
Molecular Weight595.96 g/mol
Exact Mass595.49
IUPAC Name(12Z)-8-[2-(azetidin-2-yl)-3,4-dihydro-2H-pyrrol-4-yl]-10-cyclohex-2-en-1-yl-12-[3-(cyclohexen-1-yl)cyclohex-3-en-1-yl]-5-methyl-2,3,4,4a,5,5a,6,7,8,9,9a,11-dodecahydro-1H-benzo[d][1]benzazocine
SMILESCC1C2CCCC/C2=C(\C2CCC=C(C3=CCCCC3)C2)CN(C2C=CCCC2)C2CC(C3C=NC(C4CCN4)C3)CCC12
InChIInChI=1S/C41H61N3/c1-28-35-17-8-9-18-37(35)38(32-14-10-13-30(23-32)29-11-4-2-5-12-29)27-44(34-15-6-3-7-16-34)41-25-31(19-20-36(28)41)33-24-40(43-26-33)39-21-22-42-39/h6,11,13,15,26,28,31-36,39-42H,2-5,7-10,12,14,16-25,27H2,1H3/b38-37+
InChIKeyGLXRGEFJKQHAMV-HEFFKOSUSA-N
XLogP9.37
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.96
LogP ≤ 59.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (12Z)-8-[2-(azetidin-2-yl)-3,4-dihydro-2H-pyrrol-4-yl]-10-cyclohex-2-en-1-yl-12-[3-(cyclohexen-1-yl)cyclohex-3-en-1-yl]-5-methyl-2,3,4,4a,5,5a,6,7,8,9,9a,11-dodecahydro-1H-benzo[d][1]benzazocine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (12Z)-8-[2-(azetidin-2-yl)-3,4-dihydro-2H-pyrrol-4-yl]-10-cyclohex-2-en-1-yl-12-[3-(cyclohexen-1-yl)cyclohex-3-en-1-yl]-5-methyl-2,3,4,4a,5,5a,6,7,8,9,9a,11-dodecahydro-1H-benzo[d][1]benzazocine?
The IUPAC name of (12Z)-8-[2-(azetidin-2-yl)-3,4-dihydro-2H-pyrrol-4-yl]-10-cyclohex-2-en-1-yl-12-[3-(cyclohexen-1-yl)cyclohex-3-en-1-yl]-5-methyl-2,3,4,4a,5,5a,6,7,8,9,9a,11-dodecahydro-1H-benzo[d][1]benzazocine (CID 67951517) is (12Z)-8-[2-(azetidin-2-yl)-3,4-dihydro-2H-pyrrol-4-yl]-10-cyclohex-2-en-1-yl-12-[3-(cyclohexen-1-yl)cyclohex-3-en-1-yl]-5-methyl-2,3,4,4a,5,5a,6,7,8,9,9a,11-dodecahydro-1H-benzo[d][1]benzazocine.
What is the SMILES notation for (12Z)-8-[2-(azetidin-2-yl)-3,4-dihydro-2H-pyrrol-4-yl]-10-cyclohex-2-en-1-yl-12-[3-(cyclohexen-1-yl)cyclohex-3-en-1-yl]-5-methyl-2,3,4,4a,5,5a,6,7,8,9,9a,11-dodecahydro-1H-benzo[d][1]benzazocine?
The canonical SMILES for (12Z)-8-[2-(azetidin-2-yl)-3,4-dihydro-2H-pyrrol-4-yl]-10-cyclohex-2-en-1-yl-12-[3-(cyclohexen-1-yl)cyclohex-3-en-1-yl]-5-methyl-2,3,4,4a,5,5a,6,7,8,9,9a,11-dodecahydro-1H-benzo[d][1]benzazocine is CC1C2CCCC/C2=C(\C2CCC=C(C3=CCCCC3)C2)CN(C2C=CCCC2)C2CC(C3C=NC(C4CCN4)C3)CCC12.
What is the InChIKey of (12Z)-8-[2-(azetidin-2-yl)-3,4-dihydro-2H-pyrrol-4-yl]-10-cyclohex-2-en-1-yl-12-[3-(cyclohexen-1-yl)cyclohex-3-en-1-yl]-5-methyl-2,3,4,4a,5,5a,6,7,8,9,9a,11-dodecahydro-1H-benzo[d][1]benzazocine?
The InChIKey is GLXRGEFJKQHAMV-HEFFKOSUSA-N. The full InChI is InChI=1S/C41H61N3/c1-28-35-17-8-9-18-37(35)38(32-14-10-13-30(23-32)29-11-4-2-5-12-29)27-44(34-15-6-3-7-16-34)41-25-31(19-20-36(28)41)33-24-40(43-26-33)39-21-22-42-39/h6,11,13,15,26,28,31-36,39-42H,2-5,7-10,12,14,16-25,27H2,1H3/b38-37+.
What are the key properties of (12Z)-8-[2-(azetidin-2-yl)-3,4-dihydro-2H-pyrrol-4-yl]-10-cyclohex-2-en-1-yl-12-[3-(cyclohexen-1-yl)cyclohex-3-en-1-yl]-5-methyl-2,3,4,4a,5,5a,6,7,8,9,9a,11-dodecahydro-1H-benzo[d][1]benzazocine?
(12Z)-8-[2-(azetidin-2-yl)-3,4-dihydro-2H-pyrrol-4-yl]-10-cyclohex-2-en-1-yl-12-[3-(cyclohexen-1-yl)cyclohex-3-en-1-yl]-5-methyl-2,3,4,4a,5,5a,6,7,8,9,9a,11-dodecahydro-1H-benzo[d][1]benzazocine has a molecular weight of 595.96 g/mol, XLogP of 9.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (12Z)-8-[2-(azetidin-2-yl)-3,4-dihydro-2H-pyrrol-4-yl]-10-cyclohex-2-en-1-yl-12-[3-(cyclohexen-1-yl)cyclohex-3-en-1-yl]-5-methyl-2,3,4,4a,5,5a,6,7,8,9,9a,11-dodecahydro-1H-benzo[d][1]benzazocine is sourced from PubChem (CID 67951517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).