(1S,4aR,8aS)-N,N-diethyl-4a-methyl-6-methylidene-2-oxo-3,4,5,7,8,8a-hexahydro-1H-naphthalene-1-carboxamide

C17H27NO2 — CID 11369449

IUPAC(1S,4aR,8aS)-N,N-diethyl-4a-methyl-6-methylidene-2-oxo-3,4,5,7,8,8a-hexahydro-1H-naphthalene-1-carboxamide
SMILESC=C1CC[C@H]2[C@H](C(=O)N(CC)CC)C(=O)CC[C@]2(C)C1
InChIInChI=1S/C17H27NO2/c1-5-18(6-2)16(20)15-13-8-7-12(3)11-17(13,4)10-9-14(15)19/h13,15H,3,5-11H2,1-2,4H3/t13-,15-,17+/m0/s1
InChIKeyFJYGACAVTSBGRC-JLJPHGGASA-N
MW277.41 g/mol
LogP3.20
Rot. Bonds3

About (1S,4aR,8aS)-N,N-diethyl-4a-methyl-6-methylidene-2-oxo-3,4,5,7,8,8a-hexahydro-1H-naphthalene-1-carboxamide

(1S,4aR,8aS)-N,N-diethyl-4a-methyl-6-methylidene-2-oxo-3,4,5,7,8,8a-hexahydro-1H-naphthalene-1-carboxamide (PubChem CID 11369449) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is (1S,4aR,8aS)-N,N-diethyl-4a-methyl-6-methylidene-2-oxo-3,4,5,7,8,8a-hexahydro-1H-naphthalene-1-carboxamide.

Molecular Properties

Compound Name(1S,4aR,8aS)-N,N-diethyl-4a-methyl-6-methylidene-2-oxo-3,4,5,7,8,8a-hexahydro-1H-naphthalene-1-carboxamide
PubChem CID11369449
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Name(1S,4aR,8aS)-N,N-diethyl-4a-methyl-6-methylidene-2-oxo-3,4,5,7,8,8a-hexahydro-1H-naphthalene-1-carboxamide
SMILESC=C1CC[C@H]2[C@H](C(=O)N(CC)CC)C(=O)CC[C@]2(C)C1
InChIInChI=1S/C17H27NO2/c1-5-18(6-2)16(20)15-13-8-7-12(3)11-17(13,4)10-9-14(15)19/h13,15H,3,5-11H2,1-2,4H3/t13-,15-,17+/m0/s1
InChIKeyFJYGACAVTSBGRC-JLJPHGGASA-N
XLogP3.20
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,4aR,8aS)-N,N-diethyl-4a-methyl-6-methylidene-2-oxo-3,4,5,7,8,8a-hexahydro-1H-naphthalene-1-carboxamide with MolForge

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Related Compounds

(3aS,3bS,9aR,9bR,11aS)-N,N-diethyl-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
CID 57178579
N,N-diethyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxamide
CID 13391386
N,N-diethyl-10-oxotricyclo[5.3.0.02,6]decane-1-carboxamide
CID 15548455
3-[(3R,3aS,5aR,6S,9aR,9bR)-3-(diethylcarbamoyl)-3a,6-dimethyl-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoate
CID 11890886
3-[(3S,3aS,5aR,6S,9aR,9bR)-3-(diethylcarbamoyl)-3a,6-dimethyl-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoate
CID 11890888
1-[(5R)-5,13-dimethyl-3-methylidene-1,2,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanol
CID 155733164
N,N-diethyl-2-oxo-1,3-oxazolidine-4-carboxamide
CID 110649103
N,N-diethyl-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide
CID 2836718
(3aS,3bS,9aR,9bR,11aS)-N,N-diethyl-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-8-carboxamide
CID 57272705
7-(bromomethyl)-N,N-diethyl-4-methylidene-6-oxotetracyclo[5.3.0.02,5.03,9]decane-8-carboxamide
CID 74071597
cis-ethyl (1S,2R)-2-methyl-5-oxocyclopentane-1-carboxylate
CID 15253094
(2S,4aS,4bS,6aR,10aS,10bS,12aS)-4a,6a-dimethyl-8-methylidene-2-propan-2-yloxy-2,3,4,4b,5,6,7,9,10,10a,10b,11,12,12a-tetradecahydro-1H-chrysene
CID 160913055

Frequently Asked Questions

What is the IUPAC name of (1S,4aR,8aS)-N,N-diethyl-4a-methyl-6-methylidene-2-oxo-3,4,5,7,8,8a-hexahydro-1H-naphthalene-1-carboxamide?
The IUPAC name of (1S,4aR,8aS)-N,N-diethyl-4a-methyl-6-methylidene-2-oxo-3,4,5,7,8,8a-hexahydro-1H-naphthalene-1-carboxamide (CID 11369449) is (1S,4aR,8aS)-N,N-diethyl-4a-methyl-6-methylidene-2-oxo-3,4,5,7,8,8a-hexahydro-1H-naphthalene-1-carboxamide.
What is the SMILES notation for (1S,4aR,8aS)-N,N-diethyl-4a-methyl-6-methylidene-2-oxo-3,4,5,7,8,8a-hexahydro-1H-naphthalene-1-carboxamide?
The canonical SMILES for (1S,4aR,8aS)-N,N-diethyl-4a-methyl-6-methylidene-2-oxo-3,4,5,7,8,8a-hexahydro-1H-naphthalene-1-carboxamide is C=C1CC[C@H]2[C@H](C(=O)N(CC)CC)C(=O)CC[C@]2(C)C1.
What is the InChIKey of (1S,4aR,8aS)-N,N-diethyl-4a-methyl-6-methylidene-2-oxo-3,4,5,7,8,8a-hexahydro-1H-naphthalene-1-carboxamide?
The InChIKey is FJYGACAVTSBGRC-JLJPHGGASA-N. The full InChI is InChI=1S/C17H27NO2/c1-5-18(6-2)16(20)15-13-8-7-12(3)11-17(13,4)10-9-14(15)19/h13,15H,3,5-11H2,1-2,4H3/t13-,15-,17+/m0/s1.
What are the key properties of (1S,4aR,8aS)-N,N-diethyl-4a-methyl-6-methylidene-2-oxo-3,4,5,7,8,8a-hexahydro-1H-naphthalene-1-carboxamide?
(1S,4aR,8aS)-N,N-diethyl-4a-methyl-6-methylidene-2-oxo-3,4,5,7,8,8a-hexahydro-1H-naphthalene-1-carboxamide has a molecular weight of 277.41 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aR,8aS)-N,N-diethyl-4a-methyl-6-methylidene-2-oxo-3,4,5,7,8,8a-hexahydro-1H-naphthalene-1-carboxamide is sourced from PubChem (CID 11369449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).