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-piperazin-1-ylethanone

C25H44N2O — CID 144732787

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-piperazin-1-ylethanone
SMILESCCCC1C(CC)CCC2C1CCC1(C)C(C(=O)CN3CCNCC3)CCC21
InChIInChI=1S/C25H44N2O/c1-4-6-19-18(5-2)7-8-21-20(19)11-12-25(3)22(21)9-10-23(25)24(28)17-27-15-13-26-14-16-27/h18-23,26H,4-17H2,1-3H3
InChIKeyDZGYPGQPTBSTMF-UHFFFAOYSA-N
MW388.64 g/mol
LogP4.76
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-piperazin-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-piperazin-1-ylethanone (PubChem CID 144732787) has the molecular formula C25H44N2O and a molecular weight of 388.64 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-piperazin-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-piperazin-1-ylethanone
PubChem CID144732787
Molecular FormulaC25H44N2O
Molecular Weight388.64 g/mol
Exact Mass388.35
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-piperazin-1-ylethanone
SMILESCCCC1C(CC)CCC2C1CCC1(C)C(C(=O)CN3CCNCC3)CCC21
InChIInChI=1S/C25H44N2O/c1-4-6-19-18(5-2)7-8-21-20(19)11-12-25(3)22(21)9-10-23(25)24(28)17-27-15-13-26-14-16-27/h18-23,26H,4-17H2,1-3H3
InChIKeyDZGYPGQPTBSTMF-UHFFFAOYSA-N
XLogP4.76
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.64
LogP ≤ 54.76
H-Bond Donors ≤ 51
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-piperazin-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-piperazin-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-piperazin-1-ylethanone (CID 144732787) 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-piperazin-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-piperazin-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-piperazin-1-ylethanone is CCCC1C(CC)CCC2C1CCC1(C)C(C(=O)CN3CCNCC3)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-piperazin-1-ylethanone?
The InChIKey is DZGYPGQPTBSTMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44N2O/c1-4-6-19-18(5-2)7-8-21-20(19)11-12-25(3)22(21)9-10-23(25)24(28)17-27-15-13-26-14-16-27/h18-23,26H,4-17H2,1-3H3.
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-piperazin-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-piperazin-1-ylethanone has a molecular weight of 388.64 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 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-piperazin-1-ylethanone is sourced from PubChem (CID 144732787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).