1-[7,7,12,16-tetramethyl-6-(methylamino)-15-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3,14-trienyl]ethanone

C25H37NO — CID 85170697

IUPAC1-[7,7,12,16-tetramethyl-6-(methylamino)-15-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3,14-trienyl]ethanone
SMILESCNC1CC=C2CC3=CCC4(C)C(C(C)=O)=CCC4(C)C3CCC2C1(C)C
InChIInChI=1S/C25H37NO/c1-16(27)19-12-14-25(5)21-9-8-20-17(7-10-22(26-6)23(20,2)3)15-18(21)11-13-24(19,25)4/h7,11-12,20-22,26H,8-10,13-15H2,1-6H3
InChIKeyZISLXYPNMCQAMV-UHFFFAOYSA-N
MW367.58 g/mol
LogP5.61
Rot. Bonds2

About 1-[7,7,12,16-tetramethyl-6-(methylamino)-15-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3,14-trienyl]ethanone

1-[7,7,12,16-tetramethyl-6-(methylamino)-15-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3,14-trienyl]ethanone (PubChem CID 85170697) has the molecular formula C25H37NO and a molecular weight of 367.58 g/mol. Its IUPAC name is 1-[7,7,12,16-tetramethyl-6-(methylamino)-15-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3,14-trienyl]ethanone.

Molecular Properties

Compound Name1-[7,7,12,16-tetramethyl-6-(methylamino)-15-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3,14-trienyl]ethanone
PubChem CID85170697
Molecular FormulaC25H37NO
Molecular Weight367.58 g/mol
Exact Mass367.29
IUPAC Name1-[7,7,12,16-tetramethyl-6-(methylamino)-15-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3,14-trienyl]ethanone
SMILESCNC1CC=C2CC3=CCC4(C)C(C(C)=O)=CCC4(C)C3CCC2C1(C)C
InChIInChI=1S/C25H37NO/c1-16(27)19-12-14-25(5)21-9-8-20-17(7-10-22(26-6)23(20,2)3)15-18(21)11-13-24(19,25)4/h7,11-12,20-22,26H,8-10,13-15H2,1-6H3
InChIKeyZISLXYPNMCQAMV-UHFFFAOYSA-N
XLogP5.61
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.58
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[7,7,12,16-tetramethyl-6-(methylamino)-15-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3,14-trienyl]ethanone with MolForge

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Related Compounds

(6S,8R,11R,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7,7,12,16-tetramethyl-6-(methylamino)tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3-dien-14-ol
CID 162994785
N,7,7,12,16-pentamethyl-15-[1-(propan-2-ylideneamino)ethyl]tetracyclo[9.7.0.03,8.012,16]octadeca-1,3-dien-6-amine
CID 162873388
[2-oxo-2-[(1S,3R,6S,8R,11S,12S,16S)-7,7,12,16-tetramethyl-6-(methylamino)-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-enyl]ethyl] acetate
CID 139380721
methane;1-[(2S)-2,7,7,16-tetramethyl-6-(methylamino)-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-enyl]ethanone
CID 142335394
1-(4,4,6,6-tetramethylcyclohexen-1-yl)ethanone
CID 163321522
N-(15-acetyl-12,16-dimethyl-7-methylidene-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-enyl)-N-methylformamide
CID 163105493
1-[(1S,3aR,7aR)-3a-hydroxy-1,7a-dimethyl-2,3,6,7-tetrahydro-1H-inden-4-yl]ethanone
CID 90345883
[(6S,7R,8R,9S,11R,12S,14R,15S,16R)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-7-formyl-9-hydroxy-7,12,16-trimethyl-14-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3-dienyl] acetate
CID 101421923
1-[(3aS,6aR)-6a-hydroxy-3a,4,5,6-tetrahydro-3H-pentalen-1-yl]ethanone
CID 131101263
1-[(10S,13S)-3-hydroxy-9,10,13-trimethyl-1,2,3,4,7,8,11,12,14,15-decahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 71129531
3-[(3aS,6S,7S,9aS,9bS)-3a,6,9b-trimethyl-3-oxo-7-prop-1-en-2-yl-2,4,7,8,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoic acid
CID 11035347
dimethyl (1R,7R,11S)-tricyclo[5.3.1.04,11]undec-4-ene-2,2-dicarboxylate
CID 101079031

Frequently Asked Questions

What is the IUPAC name of 1-[7,7,12,16-tetramethyl-6-(methylamino)-15-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3,14-trienyl]ethanone?
The IUPAC name of 1-[7,7,12,16-tetramethyl-6-(methylamino)-15-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3,14-trienyl]ethanone (CID 85170697) is 1-[7,7,12,16-tetramethyl-6-(methylamino)-15-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3,14-trienyl]ethanone.
What is the SMILES notation for 1-[7,7,12,16-tetramethyl-6-(methylamino)-15-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3,14-trienyl]ethanone?
The canonical SMILES for 1-[7,7,12,16-tetramethyl-6-(methylamino)-15-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3,14-trienyl]ethanone is CNC1CC=C2CC3=CCC4(C)C(C(C)=O)=CCC4(C)C3CCC2C1(C)C.
What is the InChIKey of 1-[7,7,12,16-tetramethyl-6-(methylamino)-15-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3,14-trienyl]ethanone?
The InChIKey is ZISLXYPNMCQAMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37NO/c1-16(27)19-12-14-25(5)21-9-8-20-17(7-10-22(26-6)23(20,2)3)15-18(21)11-13-24(19,25)4/h7,11-12,20-22,26H,8-10,13-15H2,1-6H3.
What are the key properties of 1-[7,7,12,16-tetramethyl-6-(methylamino)-15-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3,14-trienyl]ethanone?
1-[7,7,12,16-tetramethyl-6-(methylamino)-15-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3,14-trienyl]ethanone has a molecular weight of 367.58 g/mol, XLogP of 5.61, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7,7,12,16-tetramethyl-6-(methylamino)-15-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3,14-trienyl]ethanone is sourced from PubChem (CID 85170697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).