[(1S,3aR,4S,6R,6aS,9aS,9bS)-1,4,7-trimethyl-6-(2-methylprop-1-enyl)-2,3,3a,4,5,6,6a,9,9a,9b-decahydrophenalen-1-yl]-methylazanide

C21H34N- — CID 163120385

IUPAC[(1S,3aR,4S,6R,6aS,9aS,9bS)-1,4,7-trimethyl-6-(2-methylprop-1-enyl)-2,3,3a,4,5,6,6a,9,9a,9b-decahydrophenalen-1-yl]-methylazanide
SMILESC[N-][C@@]1(C)CC[C@H]2[C@H]3[C@@H](C(C)=CC[C@@H]31)[C@@H](C=C(C)C)C[C@@H]2C
InChIInChI=1S/C21H34N/c1-13(2)11-16-12-15(4)17-9-10-21(5,22-6)18-8-7-14(3)19(16)20(17)18/h7,11,15-20H,8-10,12H2,1-6H3/q-1/t15-,16-,17+,18-,19-,20+,21-/m0/s1
InChIKeyONUYELKMEXUZKZ-QQKCOMIHSA-N
MW300.51 g/mol
LogP5.98
Rot. Bonds2

About [(1S,3aR,4S,6R,6aS,9aS,9bS)-1,4,7-trimethyl-6-(2-methylprop-1-enyl)-2,3,3a,4,5,6,6a,9,9a,9b-decahydrophenalen-1-yl]-methylazanide

[(1S,3aR,4S,6R,6aS,9aS,9bS)-1,4,7-trimethyl-6-(2-methylprop-1-enyl)-2,3,3a,4,5,6,6a,9,9a,9b-decahydrophenalen-1-yl]-methylazanide (PubChem CID 163120385) has the molecular formula C21H34N- and a molecular weight of 300.51 g/mol. Its IUPAC name is [(1S,3aR,4S,6R,6aS,9aS,9bS)-1,4,7-trimethyl-6-(2-methylprop-1-enyl)-2,3,3a,4,5,6,6a,9,9a,9b-decahydrophenalen-1-yl]-methylazanide.

Molecular Properties

Compound Name[(1S,3aR,4S,6R,6aS,9aS,9bS)-1,4,7-trimethyl-6-(2-methylprop-1-enyl)-2,3,3a,4,5,6,6a,9,9a,9b-decahydrophenalen-1-yl]-methylazanide
PubChem CID163120385
Molecular FormulaC21H34N-
Molecular Weight300.51 g/mol
Exact Mass300.27
IUPAC Name[(1S,3aR,4S,6R,6aS,9aS,9bS)-1,4,7-trimethyl-6-(2-methylprop-1-enyl)-2,3,3a,4,5,6,6a,9,9a,9b-decahydrophenalen-1-yl]-methylazanide
SMILESC[N-][C@@]1(C)CC[C@H]2[C@H]3[C@@H](C(C)=CC[C@@H]31)[C@@H](C=C(C)C)C[C@@H]2C
InChIInChI=1S/C21H34N/c1-13(2)11-16-12-15(4)17-9-10-21(5,22-6)18-8-7-14(3)19(16)20(17)18/h7,11,15-20H,8-10,12H2,1-6H3/q-1/t15-,16-,17+,18-,19-,20+,21-/m0/s1
InChIKeyONUYELKMEXUZKZ-QQKCOMIHSA-N
XLogP5.98
TPSA14.10 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.51
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze [(1S,3aR,4S,6R,6aS,9aS,9bS)-1,4,7-trimethyl-6-(2-methylprop-1-enyl)-2,3,3a,4,5,6,6a,9,9a,9b-decahydrophenalen-1-yl]-methylazanide with MolForge

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Related Compounds

[1,4-dimethyl-7-methylidene-6-(2-methylprop-1-enyl)-3,3a,4,5,6,6a,8,9,9a,9b-decahydro-2H-phenalen-1-yl]-methylazanide
CID 163152926
(4S,7R,7aR)-3,7-dimethyl-4-(2-methylprop-1-enyl)-3a,4,5,6,7,7a-hexahydro-1H-indene
CID 58067904
(3aS,4R,6aR,7S,9R,9aS,9bR)-4-hydroxy-4,7-dimethyl-9-(2-methylprop-1-enyl)-3,3a,5,6,6a,7,8,9,9a,9b-decahydro-2H-phenalen-1-one
CID 71507798
N-[(1S,3aR,4S,6S,6aS,9aS,9bS)-1,4-dimethyl-7-methylidene-6-(2-methylprop-1-enyl)-3,3a,4,5,6,6a,8,9,9a,9b-decahydro-2H-phenalen-1-yl]formamide
CID 162892394
(1S,3S,3aR,6S,6aR,9aS,9bS)-6-isocyano-3,6-dimethyl-9-methylidene-1-(2-methylprop-1-enyl)-2,3,3a,4,5,6a,7,8,9a,9b-decahydro-1H-phenalene
CID 56602474
N-[3,6,9-trimethyl-7-(2-methylprop-1-enyl)-1,2,3,4,6a,7,8,9,9a,9b-decahydrophenalen-3a-yl]methanimine
CID 162877836
(1R,8R,9S,13R,14S,17S)-1,13,17-trimethyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 159336150
(2R,4R,4aS,7aR,10aS,10bR)-4,10-dimethyl-7-methylidene-2-(2-methylprop-1-enyl)-2,3,4,4a,5,6,7a,8,10a,10b-decahydroazuleno[4,5-b]pyran
CID 163035558
methyl-[2,5,8-trimethyl-1-(3-methylbuta-1,3-dienyl)-2,3,3a,4,5a,6,7,8,8a,8b-decahydro-1H-acenaphthylen-5-yl]azanide
CID 163143615
(1R,2S,6R,10S)-3,7-dimethyl-10-(6-methylhept-5-en-2-yl)-11-oxatricyclo[5.3.1.02,6]undec-3-ene
CID 171120076
(1R,3Z,5R,8R,9S)-8-methoxy-4,8,11,11-tetramethylbicyclo[7.2.0]undec-3-en-5-ol
CID 15837288
N-[(1S,3aR,4S,5aS,10aS,10bS,10cS)-1,4,7,7-tetramethyl-2,3,3a,4,5,5a,6,9,10,10a,10b,10c-dodecahydropyren-1-yl]formamide
CID 45268811

Frequently Asked Questions

What is the IUPAC name of [(1S,3aR,4S,6R,6aS,9aS,9bS)-1,4,7-trimethyl-6-(2-methylprop-1-enyl)-2,3,3a,4,5,6,6a,9,9a,9b-decahydrophenalen-1-yl]-methylazanide?
The IUPAC name of [(1S,3aR,4S,6R,6aS,9aS,9bS)-1,4,7-trimethyl-6-(2-methylprop-1-enyl)-2,3,3a,4,5,6,6a,9,9a,9b-decahydrophenalen-1-yl]-methylazanide (CID 163120385) is [(1S,3aR,4S,6R,6aS,9aS,9bS)-1,4,7-trimethyl-6-(2-methylprop-1-enyl)-2,3,3a,4,5,6,6a,9,9a,9b-decahydrophenalen-1-yl]-methylazanide.
What is the SMILES notation for [(1S,3aR,4S,6R,6aS,9aS,9bS)-1,4,7-trimethyl-6-(2-methylprop-1-enyl)-2,3,3a,4,5,6,6a,9,9a,9b-decahydrophenalen-1-yl]-methylazanide?
The canonical SMILES for [(1S,3aR,4S,6R,6aS,9aS,9bS)-1,4,7-trimethyl-6-(2-methylprop-1-enyl)-2,3,3a,4,5,6,6a,9,9a,9b-decahydrophenalen-1-yl]-methylazanide is C[N-][C@@]1(C)CC[C@H]2[C@H]3[C@@H](C(C)=CC[C@@H]31)[C@@H](C=C(C)C)C[C@@H]2C.
What is the InChIKey of [(1S,3aR,4S,6R,6aS,9aS,9bS)-1,4,7-trimethyl-6-(2-methylprop-1-enyl)-2,3,3a,4,5,6,6a,9,9a,9b-decahydrophenalen-1-yl]-methylazanide?
The InChIKey is ONUYELKMEXUZKZ-QQKCOMIHSA-N. The full InChI is InChI=1S/C21H34N/c1-13(2)11-16-12-15(4)17-9-10-21(5,22-6)18-8-7-14(3)19(16)20(17)18/h7,11,15-20H,8-10,12H2,1-6H3/q-1/t15-,16-,17+,18-,19-,20+,21-/m0/s1.
What are the key properties of [(1S,3aR,4S,6R,6aS,9aS,9bS)-1,4,7-trimethyl-6-(2-methylprop-1-enyl)-2,3,3a,4,5,6,6a,9,9a,9b-decahydrophenalen-1-yl]-methylazanide?
[(1S,3aR,4S,6R,6aS,9aS,9bS)-1,4,7-trimethyl-6-(2-methylprop-1-enyl)-2,3,3a,4,5,6,6a,9,9a,9b-decahydrophenalen-1-yl]-methylazanide has a molecular weight of 300.51 g/mol, XLogP of 5.98, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3aR,4S,6R,6aS,9aS,9bS)-1,4,7-trimethyl-6-(2-methylprop-1-enyl)-2,3,3a,4,5,6,6a,9,9a,9b-decahydrophenalen-1-yl]-methylazanide is sourced from PubChem (CID 163120385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).