5-[(2S,4aS,6aR,6bS,8aR,12aS,14bS)-11-cyano-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-2-yl]-N-cyclopropyl-1,3,4-oxadiazole-2-carboxamide

C36H46N4O4 — CID 166950395

IUPAC5-[(2S,4aS,6aR,6bS,8aR,12aS,14bS)-11-cyano-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-2-yl]-N-cyclopropyl-1,3,4-oxadiazole-2-carboxamide
SMILESCC1(C)C(=O)C(C#N)=C[C@]2(C)C3=CC(=O)C4[C@@H]5C[C@@](C)(c6nnc(C(=O)NC7CC7)o6)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C36H46N4O4/c1-31(2)24-10-11-35(6)25(34(24,5)17-20(19-37)27(31)42)16-23(41)26-22-18-33(4,13-12-32(22,3)14-15-36(26,35)7)30-40-39-29(44-30)28(43)38-21-8-9-21/h16-17,21-22,24,26H,8-15,18H2,1-7H3,(H,38,43)/t22-,24-,26?,32+,33-,34-,35+,36+/m0/s1
InChIKeyFMHMGLFLVYNPSJ-QCHPQAAQSA-N
MW598.79 g/mol
LogP6.43
Rot. Bonds3

About 5-[(2S,4aS,6aR,6bS,8aR,12aS,14bS)-11-cyano-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-2-yl]-N-cyclopropyl-1,3,4-oxadiazole-2-carboxamide

5-[(2S,4aS,6aR,6bS,8aR,12aS,14bS)-11-cyano-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-2-yl]-N-cyclopropyl-1,3,4-oxadiazole-2-carboxamide (PubChem CID 166950395) has the molecular formula C36H46N4O4 and a molecular weight of 598.79 g/mol. Its IUPAC name is 5-[(2S,4aS,6aR,6bS,8aR,12aS,14bS)-11-cyano-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-2-yl]-N-cyclopropyl-1,3,4-oxadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[(2S,4aS,6aR,6bS,8aR,12aS,14bS)-11-cyano-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-2-yl]-N-cyclopropyl-1,3,4-oxadiazole-2-carboxamide
PubChem CID166950395
Molecular FormulaC36H46N4O4
Molecular Weight598.79 g/mol
Exact Mass598.35
IUPAC Name5-[(2S,4aS,6aR,6bS,8aR,12aS,14bS)-11-cyano-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-2-yl]-N-cyclopropyl-1,3,4-oxadiazole-2-carboxamide
SMILESCC1(C)C(=O)C(C#N)=C[C@]2(C)C3=CC(=O)C4[C@@H]5C[C@@](C)(c6nnc(C(=O)NC7CC7)o6)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C36H46N4O4/c1-31(2)24-10-11-35(6)25(34(24,5)17-20(19-37)27(31)42)16-23(41)26-22-18-33(4,13-12-32(22,3)14-15-36(26,35)7)30-40-39-29(44-30)28(43)38-21-8-9-21/h16-17,21-22,24,26H,8-15,18H2,1-7H3,(H,38,43)/t22-,24-,26?,32+,33-,34-,35+,36+/m0/s1
InChIKeyFMHMGLFLVYNPSJ-QCHPQAAQSA-N
XLogP6.43
TPSA125.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.79
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[(2S,4aS,6aR,6bS,8aR,12aS,14bS)-11-cyano-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-2-yl]-N-cyclopropyl-1,3,4-oxadiazole-2-carboxamide with MolForge

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Related Compounds

5-[(2S,4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-2-yl]-N-methyl-1,3,4-oxadiazole-2-carboxamide
CID 162698784
(2S,4aS,6aR,6bS,12aS,14aR,14bS)-11-cyano-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-2-carboxylic acid
CID 146506166
(2S,4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-2-carboxylic acid
CID 86712388
(4aR,6aS,6bR,8aS,11S,12aS,14bS)-11-amino-4,4,6a,6b,8a,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile
CID 146506119
methyl 2-[(2S,4aR,6aR,6bS,8aR,12aS,14bS)-11-cyano-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-2-yl]acetate
CID 146506400
(4aR,6aR,6aS,6bR,8aS,11S,12aS,14bR)-2-isocyano-4,4,6a,6b,8a,11,14b-heptamethyl-11-(5-methyl-1,3,4-oxadiazol-2-yl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione
CID 162698680
(4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-hydroxy-4,4,6a,6b,14b-pentamethyl-3,13-dioxospiro[4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-11,1'-cyclopropane]-2-carbonitrile
CID 166950425
(6aS,6bR,8aS,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2,8a-dicarbonitrile
CID 70171176
(4aR,6aR,6aS,6bR,8aS,11S,12aS,14bR)-2-isocyano-4,4,6a,6b,8a,11,14b-heptamethyl-11-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione
CID 162698672
(4aR,6aR,6aS,6bR,8aS,11S,12aS,14bR)-2-isocyano-4,4,6a,6b,8a,11,14b-heptamethyl-11-(1,3,4-oxadiazol-2-yl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione
CID 162698724
(6aS,6bR,8aS,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-8a-(5-propyl-1,3,4-oxadiazol-2-yl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile
CID 139452833
(4aR,6aS,8aS,12aR,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-8a-(5-propyl-1,3,4-oxadiazol-2-yl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile
CID 130370602

Frequently Asked Questions

What is the IUPAC name of 5-[(2S,4aS,6aR,6bS,8aR,12aS,14bS)-11-cyano-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-2-yl]-N-cyclopropyl-1,3,4-oxadiazole-2-carboxamide?
The IUPAC name of 5-[(2S,4aS,6aR,6bS,8aR,12aS,14bS)-11-cyano-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-2-yl]-N-cyclopropyl-1,3,4-oxadiazole-2-carboxamide (CID 166950395) is 5-[(2S,4aS,6aR,6bS,8aR,12aS,14bS)-11-cyano-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-2-yl]-N-cyclopropyl-1,3,4-oxadiazole-2-carboxamide.
What is the SMILES notation for 5-[(2S,4aS,6aR,6bS,8aR,12aS,14bS)-11-cyano-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-2-yl]-N-cyclopropyl-1,3,4-oxadiazole-2-carboxamide?
The canonical SMILES for 5-[(2S,4aS,6aR,6bS,8aR,12aS,14bS)-11-cyano-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-2-yl]-N-cyclopropyl-1,3,4-oxadiazole-2-carboxamide is CC1(C)C(=O)C(C#N)=C[C@]2(C)C3=CC(=O)C4[C@@H]5C[C@@](C)(c6nnc(C(=O)NC7CC7)o6)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12.
What is the InChIKey of 5-[(2S,4aS,6aR,6bS,8aR,12aS,14bS)-11-cyano-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-2-yl]-N-cyclopropyl-1,3,4-oxadiazole-2-carboxamide?
The InChIKey is FMHMGLFLVYNPSJ-QCHPQAAQSA-N. The full InChI is InChI=1S/C36H46N4O4/c1-31(2)24-10-11-35(6)25(34(24,5)17-20(19-37)27(31)42)16-23(41)26-22-18-33(4,13-12-32(22,3)14-15-36(26,35)7)30-40-39-29(44-30)28(43)38-21-8-9-21/h16-17,21-22,24,26H,8-15,18H2,1-7H3,(H,38,43)/t22-,24-,26?,32+,33-,34-,35+,36+/m0/s1.
What are the key properties of 5-[(2S,4aS,6aR,6bS,8aR,12aS,14bS)-11-cyano-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-2-yl]-N-cyclopropyl-1,3,4-oxadiazole-2-carboxamide?
5-[(2S,4aS,6aR,6bS,8aR,12aS,14bS)-11-cyano-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-2-yl]-N-cyclopropyl-1,3,4-oxadiazole-2-carboxamide has a molecular weight of 598.79 g/mol, XLogP of 6.43, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S,4aS,6aR,6bS,8aR,12aS,14bS)-11-cyano-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-2-yl]-N-cyclopropyl-1,3,4-oxadiazole-2-carboxamide is sourced from PubChem (CID 166950395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).