(2Z)-2-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methylidene]cyclohexan-1-one

C17H27NO — CID 6535273

IUPAC(2Z)-2-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methylidene]cyclohexan-1-one
SMILESCC1(C)CC2CC(C)(CN2/C=C2/CCCCC2=O)C1
InChIInChI=1S/C17H27NO/c1-16(2)8-14-9-17(3,11-16)12-18(14)10-13-6-4-5-7-15(13)19/h10,14H,4-9,11-12H2,1-3H3/b13-10-
InChIKeySXBNAILUCUXUFL-RAXLEYEMSA-N
MW261.41 g/mol
LogP3.91
Rot. Bonds1

About (2Z)-2-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methylidene]cyclohexan-1-one

(2Z)-2-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methylidene]cyclohexan-1-one (PubChem CID 6535273) has the molecular formula C17H27NO and a molecular weight of 261.41 g/mol. Its IUPAC name is (2Z)-2-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methylidene]cyclohexan-1-one.

Molecular Properties

Compound Name(2Z)-2-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methylidene]cyclohexan-1-one
PubChem CID6535273
Molecular FormulaC17H27NO
Molecular Weight261.41 g/mol
Exact Mass261.21
IUPAC Name(2Z)-2-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methylidene]cyclohexan-1-one
SMILESCC1(C)CC2CC(C)(CN2/C=C2/CCCCC2=O)C1
InChIInChI=1S/C17H27NO/c1-16(2)8-14-9-17(3,11-16)12-18(14)10-13-6-4-5-7-15(13)19/h10,14H,4-9,11-12H2,1-3H3/b13-10-
InChIKeySXBNAILUCUXUFL-RAXLEYEMSA-N
XLogP3.91
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methylidene]cyclohexan-1-one?
The IUPAC name of (2Z)-2-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methylidene]cyclohexan-1-one (CID 6535273) is (2Z)-2-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methylidene]cyclohexan-1-one.
What is the SMILES notation for (2Z)-2-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methylidene]cyclohexan-1-one?
The canonical SMILES for (2Z)-2-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methylidene]cyclohexan-1-one is CC1(C)CC2CC(C)(CN2/C=C2/CCCCC2=O)C1.
What is the InChIKey of (2Z)-2-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methylidene]cyclohexan-1-one?
The InChIKey is SXBNAILUCUXUFL-RAXLEYEMSA-N. The full InChI is InChI=1S/C17H27NO/c1-16(2)8-14-9-17(3,11-16)12-18(14)10-13-6-4-5-7-15(13)19/h10,14H,4-9,11-12H2,1-3H3/b13-10-.
What are the key properties of (2Z)-2-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methylidene]cyclohexan-1-one?
(2Z)-2-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methylidene]cyclohexan-1-one has a molecular weight of 261.41 g/mol, XLogP of 3.91, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methylidene]cyclohexan-1-one is sourced from PubChem (CID 6535273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).