3-cyclopentyl-1-(3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)propan-1-one

C18H26N2O — CID 3837068

IUPAC3-cyclopentyl-1-(3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)propan-1-one
SMILESCc1nn(C(=O)CCC2CCCC2)c2c1C1C(C2)C1(C)C
InChIInChI=1S/C18H26N2O/c1-11-16-14(10-13-17(16)18(13,2)3)20(19-11)15(21)9-8-12-6-4-5-7-12/h12-13,17H,4-10H2,1-3H3
InChIKeyCYTIRJJNRSZDST-UHFFFAOYSA-N
MW286.42 g/mol
LogP4.10
Rot. Bonds3

About 3-cyclopentyl-1-(3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)propan-1-one

3-cyclopentyl-1-(3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)propan-1-one (PubChem CID 3837068) has the molecular formula C18H26N2O and a molecular weight of 286.42 g/mol. Its IUPAC name is 3-cyclopentyl-1-(3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)propan-1-one.

Molecular Properties

Compound Name3-cyclopentyl-1-(3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)propan-1-one
PubChem CID3837068
Molecular FormulaC18H26N2O
Molecular Weight286.42 g/mol
Exact Mass286.20
IUPAC Name3-cyclopentyl-1-(3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)propan-1-one
SMILESCc1nn(C(=O)CCC2CCCC2)c2c1C1C(C2)C1(C)C
InChIInChI=1S/C18H26N2O/c1-11-16-14(10-13-17(16)18(13,2)3)20(19-11)15(21)9-8-12-6-4-5-7-12/h12-13,17H,4-10H2,1-3H3
InChIKeyCYTIRJJNRSZDST-UHFFFAOYSA-N
XLogP4.10
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-1-(3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)propan-1-one?
The IUPAC name of 3-cyclopentyl-1-(3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)propan-1-one (CID 3837068) is 3-cyclopentyl-1-(3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)propan-1-one.
What is the SMILES notation for 3-cyclopentyl-1-(3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)propan-1-one?
The canonical SMILES for 3-cyclopentyl-1-(3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)propan-1-one is Cc1nn(C(=O)CCC2CCCC2)c2c1C1C(C2)C1(C)C.
What is the InChIKey of 3-cyclopentyl-1-(3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)propan-1-one?
The InChIKey is CYTIRJJNRSZDST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O/c1-11-16-14(10-13-17(16)18(13,2)3)20(19-11)15(21)9-8-12-6-4-5-7-12/h12-13,17H,4-10H2,1-3H3.
What are the key properties of 3-cyclopentyl-1-(3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)propan-1-one?
3-cyclopentyl-1-(3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)propan-1-one has a molecular weight of 286.42 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-1-(3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)propan-1-one is sourced from PubChem (CID 3837068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).