2-[(1S,4aR,4bS,7S,8aR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]propanedinitrile

C22H34N2 — CID 91097678

IUPAC2-[(1S,4aR,4bS,7S,8aR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]propanedinitrile
SMILESCC(C)[C@H]1CC[C@H]2[C@H](CC[C@@H]3[C@]2(C)CCC[C@]3(C)C(C#N)C#N)C1
InChIInChI=1S/C22H34N2/c1-15(2)16-6-8-19-17(12-16)7-9-20-21(3,18(13-23)14-24)10-5-11-22(19,20)4/h15-20H,5-12H2,1-4H3/t16-,17+,19-,20-,21+,22+/m0/s1
InChIKeyLFPASEDYSFNXHN-PTSWQDPMSA-N
MW326.53 g/mol
LogP5.94
Rot. Bonds2

About 2-[(1S,4aR,4bS,7S,8aR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]propanedinitrile

2-[(1S,4aR,4bS,7S,8aR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]propanedinitrile (PubChem CID 91097678) has the molecular formula C22H34N2 and a molecular weight of 326.53 g/mol. Its IUPAC name is 2-[(1S,4aR,4bS,7S,8aR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]propanedinitrile.

Molecular Properties

Compound Name2-[(1S,4aR,4bS,7S,8aR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]propanedinitrile
PubChem CID91097678
Molecular FormulaC22H34N2
Molecular Weight326.53 g/mol
Exact Mass326.27
IUPAC Name2-[(1S,4aR,4bS,7S,8aR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]propanedinitrile
SMILESCC(C)[C@H]1CC[C@H]2[C@H](CC[C@@H]3[C@]2(C)CCC[C@]3(C)C(C#N)C#N)C1
InChIInChI=1S/C22H34N2/c1-15(2)16-6-8-19-17(12-16)7-9-20-21(3,18(13-23)14-24)10-5-11-22(19,20)4/h15-20H,5-12H2,1-4H3/t16-,17+,19-,20-,21+,22+/m0/s1
InChIKeyLFPASEDYSFNXHN-PTSWQDPMSA-N
XLogP5.94
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.53
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-[(1S,4aR,4bS,7S,8aR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]propanedinitrile with MolForge

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Related Compounds

[(1R,4aR,4bS,7R,8aR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]methanol
CID 76966698
[(1R,4aR,4bR,7S,8aR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]methanamine
CID 92969815
(2'R,4bR)-2',4b-dimethyl-2-propan-2-ylspiro[1,2,3,4,4a,5,6,7,8a,9,10,10a-dodecahydrophenanthrene-8,1'-cyclopropane]
CID 143481590
methyl (1S,4aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-1-carboxylate
CID 134442674
methyl (1R,4aR,4bS,7R,8aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-1-carboxylate
CID 21116461
1-O-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl)methyl] 4-O-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl)methyl] butanedioate
CID 123855884
4-[[(1S,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]methoxy]-4-oxobutanoic acid
CID 90168023
1-[(1R,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]octan-3-one
CID 148692172
(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl)methyl docosanoate
CID 22287846
(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl)methanamine;1-hydroxypyridine-2-thione
CID 10216462
2-[[(1R,4aS,4bR,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]methoxycarbonyl]benzoic acid
CID 101142110
(1R,4aR,4bS,10aR)-1-methyl-7-propan-2-yl-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-2H-phenanthrene-1-carbaldehyde
CID 129230341

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,4aR,4bS,7S,8aR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]propanedinitrile?
The IUPAC name of 2-[(1S,4aR,4bS,7S,8aR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]propanedinitrile (CID 91097678) is 2-[(1S,4aR,4bS,7S,8aR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]propanedinitrile.
What is the SMILES notation for 2-[(1S,4aR,4bS,7S,8aR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]propanedinitrile?
The canonical SMILES for 2-[(1S,4aR,4bS,7S,8aR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]propanedinitrile is CC(C)[C@H]1CC[C@H]2[C@H](CC[C@@H]3[C@]2(C)CCC[C@]3(C)C(C#N)C#N)C1.
What is the InChIKey of 2-[(1S,4aR,4bS,7S,8aR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]propanedinitrile?
The InChIKey is LFPASEDYSFNXHN-PTSWQDPMSA-N. The full InChI is InChI=1S/C22H34N2/c1-15(2)16-6-8-19-17(12-16)7-9-20-21(3,18(13-23)14-24)10-5-11-22(19,20)4/h15-20H,5-12H2,1-4H3/t16-,17+,19-,20-,21+,22+/m0/s1.
What are the key properties of 2-[(1S,4aR,4bS,7S,8aR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]propanedinitrile?
2-[(1S,4aR,4bS,7S,8aR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]propanedinitrile has a molecular weight of 326.53 g/mol, XLogP of 5.94, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,4aR,4bS,7S,8aR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]propanedinitrile is sourced from PubChem (CID 91097678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).