1-(7-ethyl-3a-methyl-6-propyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl)-2-imidazol-1-ylethanone

C24H38N2O — CID 138566954

IUPAC1-(7-ethyl-3a-methyl-6-propyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl)-2-imidazol-1-ylethanone
SMILESCCCC1C(CC)CCC2C1CCC1(C)C(C(=O)Cn3ccnc3)CCC21
InChIInChI=1S/C24H38N2O/c1-4-6-18-17(5-2)7-8-20-19(18)11-12-24(3)21(20)9-10-22(24)23(27)15-26-14-13-25-16-26/h13-14,16-22H,4-12,15H2,1-3H3
InChIKeyPTFOIRKHOXRNOG-UHFFFAOYSA-N
MW370.58 g/mol
LogP5.75
Rot. Bonds6

About 1-(7-ethyl-3a-methyl-6-propyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl)-2-imidazol-1-ylethanone

1-(7-ethyl-3a-methyl-6-propyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl)-2-imidazol-1-ylethanone (PubChem CID 138566954) has the molecular formula C24H38N2O and a molecular weight of 370.58 g/mol. Its IUPAC name is 1-(7-ethyl-3a-methyl-6-propyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl)-2-imidazol-1-ylethanone.

Molecular Properties

Compound Name1-(7-ethyl-3a-methyl-6-propyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl)-2-imidazol-1-ylethanone
PubChem CID138566954
Molecular FormulaC24H38N2O
Molecular Weight370.58 g/mol
Exact Mass370.30
IUPAC Name1-(7-ethyl-3a-methyl-6-propyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl)-2-imidazol-1-ylethanone
SMILESCCCC1C(CC)CCC2C1CCC1(C)C(C(=O)Cn3ccnc3)CCC21
InChIInChI=1S/C24H38N2O/c1-4-6-18-17(5-2)7-8-20-19(18)11-12-24(3)21(20)9-10-22(24)23(27)15-26-14-13-25-16-26/h13-14,16-22H,4-12,15H2,1-3H3
InChIKeyPTFOIRKHOXRNOG-UHFFFAOYSA-N
XLogP5.75
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.58
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(7-ethyl-3a-methyl-6-propyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl)-2-imidazol-1-ylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(7-ethyl-3a-methyl-6-propyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl)-2-imidazol-1-ylethanone?
The IUPAC name of 1-(7-ethyl-3a-methyl-6-propyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl)-2-imidazol-1-ylethanone (CID 138566954) is 1-(7-ethyl-3a-methyl-6-propyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl)-2-imidazol-1-ylethanone.
What is the SMILES notation for 1-(7-ethyl-3a-methyl-6-propyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl)-2-imidazol-1-ylethanone?
The canonical SMILES for 1-(7-ethyl-3a-methyl-6-propyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl)-2-imidazol-1-ylethanone is CCCC1C(CC)CCC2C1CCC1(C)C(C(=O)Cn3ccnc3)CCC21.
What is the InChIKey of 1-(7-ethyl-3a-methyl-6-propyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl)-2-imidazol-1-ylethanone?
The InChIKey is PTFOIRKHOXRNOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N2O/c1-4-6-18-17(5-2)7-8-20-19(18)11-12-24(3)21(20)9-10-22(24)23(27)15-26-14-13-25-16-26/h13-14,16-22H,4-12,15H2,1-3H3.
What are the key properties of 1-(7-ethyl-3a-methyl-6-propyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl)-2-imidazol-1-ylethanone?
1-(7-ethyl-3a-methyl-6-propyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl)-2-imidazol-1-ylethanone has a molecular weight of 370.58 g/mol, XLogP of 5.75, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-ethyl-3a-methyl-6-propyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl)-2-imidazol-1-ylethanone is sourced from PubChem (CID 138566954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).