(E)-3-cyclohexyl-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-2-en-1-one

C19H26N2O — CID 46225285

IUPAC(E)-3-cyclohexyl-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-2-en-1-one
SMILESCc1nn(C(=O)/C=C/C2CCCCC2)c2c1[C@H]1[C@@H](C2)C1(C)C
InChIInChI=1S/C19H26N2O/c1-12-17-15(11-14-18(17)19(14,2)3)21(20-12)16(22)10-9-13-7-5-4-6-8-13/h9-10,13-14,18H,4-8,11H2,1-3H3/b10-9+/t14-,18-/m1/s1
InChIKeyUOYDCILPIGSOCH-YTOTVDJJSA-N
MW298.43 g/mol
LogP4.26
Rot. Bonds2

About (E)-3-cyclohexyl-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-2-en-1-one

(E)-3-cyclohexyl-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-2-en-1-one (PubChem CID 46225285) has the molecular formula C19H26N2O and a molecular weight of 298.43 g/mol. Its IUPAC name is (E)-3-cyclohexyl-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-cyclohexyl-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-2-en-1-one
PubChem CID46225285
Molecular FormulaC19H26N2O
Molecular Weight298.43 g/mol
Exact Mass298.20
IUPAC Name(E)-3-cyclohexyl-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-2-en-1-one
SMILESCc1nn(C(=O)/C=C/C2CCCCC2)c2c1[C@H]1[C@@H](C2)C1(C)C
InChIInChI=1S/C19H26N2O/c1-12-17-15(11-14-18(17)19(14,2)3)21(20-12)16(22)10-9-13-7-5-4-6-8-13/h9-10,13-14,18H,4-8,11H2,1-3H3/b10-9+/t14-,18-/m1/s1
InChIKeyUOYDCILPIGSOCH-YTOTVDJJSA-N
XLogP4.26
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-cyclohexyl-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-2-en-1-one with MolForge

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Related Compounds

3-Phenyl-1-((3bS,4aR)-3,4,4-trimethyl-3b,4,4a,5-tetrahydro-cyclopropa[3,4]cyclopenta[1,2-c]pyrazol-1-yl)-propan-1-one
CID 904918
3-(Phenyl)-1-((3bS,4aR)-3,4,4-trimethyl-3b,4,4a,5-tetrahydro-cyclopropa[3,4]cyclopenta[1,2-c]pyrazol-1-yl)-propenone
CID 11869937
(E)-3-[3-(trifluoromethyl)phenyl]-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-2-en-1-one
CID 46224714
(E)-3-(4-phenylphenyl)-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-2-en-1-one
CID 46225284
(E)-3-(2,5-difluorophenyl)-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-2-en-1-one
CID 72793715
4,6-dimethyl-5-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-7-carbonyl]pyran-2-one
CID 660025
1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]heptan-1-one
CID 46225283
[3-(2,2-Dichloroethenyl)-2,2-dimethylcyclopropyl]-(3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)methanone
CID 73815511
(E)-3-Phenyl-1-(3,4,4-trimethyl-3B,4,4A,5-tetrahydro-1H-cyclopropa[3,4]cyclopenta[1,2-C]pyrazol-1-YL)-2-propen-1-one
CID 5723975
1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone
CID 928587
[(1R,3S)-3-[(E)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropyl]-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]methanone
CID 1929543
[3-(2-Chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropyl]-(3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)methanone
CID 3817243

Frequently Asked Questions

What is the IUPAC name of (E)-3-cyclohexyl-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-cyclohexyl-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-2-en-1-one (CID 46225285) is (E)-3-cyclohexyl-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-cyclohexyl-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-cyclohexyl-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-2-en-1-one is Cc1nn(C(=O)/C=C/C2CCCCC2)c2c1[C@H]1[C@@H](C2)C1(C)C.
What is the InChIKey of (E)-3-cyclohexyl-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-2-en-1-one?
The InChIKey is UOYDCILPIGSOCH-YTOTVDJJSA-N. The full InChI is InChI=1S/C19H26N2O/c1-12-17-15(11-14-18(17)19(14,2)3)21(20-12)16(22)10-9-13-7-5-4-6-8-13/h9-10,13-14,18H,4-8,11H2,1-3H3/b10-9+/t14-,18-/m1/s1.
What are the key properties of (E)-3-cyclohexyl-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-2-en-1-one?
(E)-3-cyclohexyl-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-2-en-1-one has a molecular weight of 298.43 g/mol, XLogP of 4.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-cyclohexyl-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-2-en-1-one is sourced from PubChem (CID 46225285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).