[(1S,4aR,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-piperidin-1-ylmethanone

C25H37NO — CID 139072989

IUPAC[(1S,4aR,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-piperidin-1-ylmethanone
SMILESCC(C)c1ccc2c(c1)CC[C@H]1[C@@]2(C)CCC[C@]1(C)C(=O)N1CCCCC1
InChIInChI=1S/C25H37NO/c1-18(2)19-9-11-21-20(17-19)10-12-22-24(21,3)13-8-14-25(22,4)23(27)26-15-6-5-7-16-26/h9,11,17-18,22H,5-8,10,12-16H2,1-4H3/t22-,24-,25-/m0/s1
InChIKeyLGMSKFVHFRKJSU-HVCNVCAESA-N
MW367.58 g/mol
LogP5.83
Rot. Bonds2

About [(1S,4aR,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-piperidin-1-ylmethanone

[(1S,4aR,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-piperidin-1-ylmethanone (PubChem CID 139072989) has the molecular formula C25H37NO and a molecular weight of 367.58 g/mol. Its IUPAC name is [(1S,4aR,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[(1S,4aR,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-piperidin-1-ylmethanone
PubChem CID139072989
Molecular FormulaC25H37NO
Molecular Weight367.58 g/mol
Exact Mass367.29
IUPAC Name[(1S,4aR,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-piperidin-1-ylmethanone
SMILESCC(C)c1ccc2c(c1)CC[C@H]1[C@@]2(C)CCC[C@]1(C)C(=O)N1CCCCC1
InChIInChI=1S/C25H37NO/c1-18(2)19-9-11-21-20(17-19)10-12-22-24(21,3)13-8-14-25(22,4)23(27)26-15-6-5-7-16-26/h9,11,17-18,22H,5-8,10,12-16H2,1-4H3/t22-,24-,25-/m0/s1
InChIKeyLGMSKFVHFRKJSU-HVCNVCAESA-N
XLogP5.83
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.58
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze [(1S,4aR,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-piperidin-1-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,4aR,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-piperidin-1-ylmethanone?
The IUPAC name of [(1S,4aR,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-piperidin-1-ylmethanone (CID 139072989) is [(1S,4aR,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [(1S,4aR,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [(1S,4aR,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-piperidin-1-ylmethanone is CC(C)c1ccc2c(c1)CC[C@H]1[C@@]2(C)CCC[C@]1(C)C(=O)N1CCCCC1.
What is the InChIKey of [(1S,4aR,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-piperidin-1-ylmethanone?
The InChIKey is LGMSKFVHFRKJSU-HVCNVCAESA-N. The full InChI is InChI=1S/C25H37NO/c1-18(2)19-9-11-21-20(17-19)10-12-22-24(21,3)13-8-14-25(22,4)23(27)26-15-6-5-7-16-26/h9,11,17-18,22H,5-8,10,12-16H2,1-4H3/t22-,24-,25-/m0/s1.
What are the key properties of [(1S,4aR,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-piperidin-1-ylmethanone?
[(1S,4aR,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-piperidin-1-ylmethanone has a molecular weight of 367.58 g/mol, XLogP of 5.83, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4aR,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 139072989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).