(2S,6S,12S)-2,12-dimethyl-10-prop-2-enoyl-4-azatetracyclo[9.3.1.04,13.06,12]pentadeca-9,11(15)-dien-5-one

C19H23NO2 — CID 146161979

IUPAC(2S,6S,12S)-2,12-dimethyl-10-prop-2-enoyl-4-azatetracyclo[9.3.1.04,13.06,12]pentadeca-9,11(15)-dien-5-one
SMILESC=CC(=O)C1=CCC[C@@H]2C(=O)N3C[C@@H](C)C4C=C1[C@@]2(C)C3C4
InChIInChI=1S/C19H23NO2/c1-4-16(21)13-6-5-7-14-18(22)20-10-11(2)12-8-15(13)19(14,3)17(20)9-12/h4,6,8,11-12,14,17H,1,5,7,9-10H2,2-3H3/t11-,12?,14-,17?,19+/m1/s1
InChIKeyFHERGLVOCQNBAZ-VZNYHLAPSA-N
MW297.40 g/mol
LogP2.89
Rot. Bonds2

About (2S,6S,12S)-2,12-dimethyl-10-prop-2-enoyl-4-azatetracyclo[9.3.1.04,13.06,12]pentadeca-9,11(15)-dien-5-one

(2S,6S,12S)-2,12-dimethyl-10-prop-2-enoyl-4-azatetracyclo[9.3.1.04,13.06,12]pentadeca-9,11(15)-dien-5-one (PubChem CID 146161979) has the molecular formula C19H23NO2 and a molecular weight of 297.40 g/mol. Its IUPAC name is (2S,6S,12S)-2,12-dimethyl-10-prop-2-enoyl-4-azatetracyclo[9.3.1.04,13.06,12]pentadeca-9,11(15)-dien-5-one.

Molecular Properties

Compound Name(2S,6S,12S)-2,12-dimethyl-10-prop-2-enoyl-4-azatetracyclo[9.3.1.04,13.06,12]pentadeca-9,11(15)-dien-5-one
PubChem CID146161979
Molecular FormulaC19H23NO2
Molecular Weight297.40 g/mol
Exact Mass297.17
IUPAC Name(2S,6S,12S)-2,12-dimethyl-10-prop-2-enoyl-4-azatetracyclo[9.3.1.04,13.06,12]pentadeca-9,11(15)-dien-5-one
SMILESC=CC(=O)C1=CCC[C@@H]2C(=O)N3C[C@@H](C)C4C=C1[C@@]2(C)C3C4
InChIInChI=1S/C19H23NO2/c1-4-16(21)13-6-5-7-14-18(22)20-10-11(2)12-8-15(13)19(14,3)17(20)9-12/h4,6,8,11-12,14,17H,1,5,7,9-10H2,2-3H3/t11-,12?,14-,17?,19+/m1/s1
InChIKeyFHERGLVOCQNBAZ-VZNYHLAPSA-N
XLogP2.89
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S,6S,12S)-2,12-dimethyl-10-prop-2-enoyl-4-azatetracyclo[9.3.1.04,13.06,12]pentadeca-9,11(15)-dien-5-one with MolForge

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Related Compounds

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CID 162648346
(4aS)-1,4a-dimethyl-7-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-3,4,5,6-tetrahydronaphthalen-2-one
CID 10946553
(1R,2S,7R,11R)-2-ethyl-1-methyl-4-azatricyclo[5.3.2.04,11]dodec-9-ene-5,8-dione
CID 132486686
(1aR,3aS,7aR)-1a,3-dimethyl-3a,4-dihydro-1H-cyclopropa[c]indole-2,5-dione
CID 134957437
(2S,6S,12S)-2,12-dimethyl-4-azatetracyclo[9.3.1.04,13.06,12]pentadec-10-ene-5,9,15-trione
CID 134961781
(1aS,3aS,7aS)-1a,3-dimethyl-3a,4-dihydro-1H-cyclopropa[c]indole-2,5-dione
CID 134964718
(3aR)-1a-methyl-3-methylidene-3a,4-dihydro-1H-cyclopropa[c]indol-3-ium-2,5-dione
CID 138968623
(3aR)-1a,3-dimethyl-3a,4-dihydro-1H-cyclopropa[c]indole-2,5-dione
CID 138969404
(3aS)-1a,3-dimethyl-3a,4-dihydro-1H-cyclopropa[c]indole-2,5-dione
CID 138969643
(4aS)-1,4a-dimethyl-7-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-5,6-dihydronaphthalen-2-one
CID 11822686
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CID 17962348
11-Acetyl-11-azatetracyclo[8.4.0.01,13.03,8]tetradeca-3(8),9-dien-2-one
CID 59962453

Frequently Asked Questions

What is the IUPAC name of (2S,6S,12S)-2,12-dimethyl-10-prop-2-enoyl-4-azatetracyclo[9.3.1.04,13.06,12]pentadeca-9,11(15)-dien-5-one?
The IUPAC name of (2S,6S,12S)-2,12-dimethyl-10-prop-2-enoyl-4-azatetracyclo[9.3.1.04,13.06,12]pentadeca-9,11(15)-dien-5-one (CID 146161979) is (2S,6S,12S)-2,12-dimethyl-10-prop-2-enoyl-4-azatetracyclo[9.3.1.04,13.06,12]pentadeca-9,11(15)-dien-5-one.
What is the SMILES notation for (2S,6S,12S)-2,12-dimethyl-10-prop-2-enoyl-4-azatetracyclo[9.3.1.04,13.06,12]pentadeca-9,11(15)-dien-5-one?
The canonical SMILES for (2S,6S,12S)-2,12-dimethyl-10-prop-2-enoyl-4-azatetracyclo[9.3.1.04,13.06,12]pentadeca-9,11(15)-dien-5-one is C=CC(=O)C1=CCC[C@@H]2C(=O)N3C[C@@H](C)C4C=C1[C@@]2(C)C3C4.
What is the InChIKey of (2S,6S,12S)-2,12-dimethyl-10-prop-2-enoyl-4-azatetracyclo[9.3.1.04,13.06,12]pentadeca-9,11(15)-dien-5-one?
The InChIKey is FHERGLVOCQNBAZ-VZNYHLAPSA-N. The full InChI is InChI=1S/C19H23NO2/c1-4-16(21)13-6-5-7-14-18(22)20-10-11(2)12-8-15(13)19(14,3)17(20)9-12/h4,6,8,11-12,14,17H,1,5,7,9-10H2,2-3H3/t11-,12?,14-,17?,19+/m1/s1.
What are the key properties of (2S,6S,12S)-2,12-dimethyl-10-prop-2-enoyl-4-azatetracyclo[9.3.1.04,13.06,12]pentadeca-9,11(15)-dien-5-one?
(2S,6S,12S)-2,12-dimethyl-10-prop-2-enoyl-4-azatetracyclo[9.3.1.04,13.06,12]pentadeca-9,11(15)-dien-5-one has a molecular weight of 297.40 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S,12S)-2,12-dimethyl-10-prop-2-enoyl-4-azatetracyclo[9.3.1.04,13.06,12]pentadeca-9,11(15)-dien-5-one is sourced from PubChem (CID 146161979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).