(1R,7R)-1,10,10-trimethyl-4-(4-methylphenyl)-3,4-diazatricyclo[5.2.1.02,6]decan-5-one

C18H24N2O — CID 70955730

IUPAC(1R,7R)-1,10,10-trimethyl-4-(4-methylphenyl)-3,4-diazatricyclo[5.2.1.02,6]decan-5-one
SMILESCc1ccc(N2NC3C(C2=O)[C@H]2CC[C@]3(C)C2(C)C)cc1
InChIInChI=1S/C18H24N2O/c1-11-5-7-12(8-6-11)20-16(21)14-13-9-10-18(4,15(14)19-20)17(13,2)3/h5-8,13-15,19H,9-10H2,1-4H3/t13-,14?,15?,18+/m1/s1
InChIKeyJWLVKTLENAGYCC-RMYJWEKJSA-N
MW284.40 g/mol
LogP3.29
Rot. Bonds1

About (1R,7R)-1,10,10-trimethyl-4-(4-methylphenyl)-3,4-diazatricyclo[5.2.1.02,6]decan-5-one

(1R,7R)-1,10,10-trimethyl-4-(4-methylphenyl)-3,4-diazatricyclo[5.2.1.02,6]decan-5-one (PubChem CID 70955730) has the molecular formula C18H24N2O and a molecular weight of 284.40 g/mol. Its IUPAC name is (1R,7R)-1,10,10-trimethyl-4-(4-methylphenyl)-3,4-diazatricyclo[5.2.1.02,6]decan-5-one.

Molecular Properties

Compound Name(1R,7R)-1,10,10-trimethyl-4-(4-methylphenyl)-3,4-diazatricyclo[5.2.1.02,6]decan-5-one
PubChem CID70955730
Molecular FormulaC18H24N2O
Molecular Weight284.40 g/mol
Exact Mass284.19
IUPAC Name(1R,7R)-1,10,10-trimethyl-4-(4-methylphenyl)-3,4-diazatricyclo[5.2.1.02,6]decan-5-one
SMILESCc1ccc(N2NC3C(C2=O)[C@H]2CC[C@]3(C)C2(C)C)cc1
InChIInChI=1S/C18H24N2O/c1-11-5-7-12(8-6-11)20-16(21)14-13-9-10-18(4,15(14)19-20)17(13,2)3/h5-8,13-15,19H,9-10H2,1-4H3/t13-,14?,15?,18+/m1/s1
InChIKeyJWLVKTLENAGYCC-RMYJWEKJSA-N
XLogP3.29
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,7R)-1,10,10-trimethyl-4-(4-methylphenyl)-3,4-diazatricyclo[5.2.1.02,6]decan-5-one?
The IUPAC name of (1R,7R)-1,10,10-trimethyl-4-(4-methylphenyl)-3,4-diazatricyclo[5.2.1.02,6]decan-5-one (CID 70955730) is (1R,7R)-1,10,10-trimethyl-4-(4-methylphenyl)-3,4-diazatricyclo[5.2.1.02,6]decan-5-one.
What is the SMILES notation for (1R,7R)-1,10,10-trimethyl-4-(4-methylphenyl)-3,4-diazatricyclo[5.2.1.02,6]decan-5-one?
The canonical SMILES for (1R,7R)-1,10,10-trimethyl-4-(4-methylphenyl)-3,4-diazatricyclo[5.2.1.02,6]decan-5-one is Cc1ccc(N2NC3C(C2=O)[C@H]2CC[C@]3(C)C2(C)C)cc1.
What is the InChIKey of (1R,7R)-1,10,10-trimethyl-4-(4-methylphenyl)-3,4-diazatricyclo[5.2.1.02,6]decan-5-one?
The InChIKey is JWLVKTLENAGYCC-RMYJWEKJSA-N. The full InChI is InChI=1S/C18H24N2O/c1-11-5-7-12(8-6-11)20-16(21)14-13-9-10-18(4,15(14)19-20)17(13,2)3/h5-8,13-15,19H,9-10H2,1-4H3/t13-,14?,15?,18+/m1/s1.
What are the key properties of (1R,7R)-1,10,10-trimethyl-4-(4-methylphenyl)-3,4-diazatricyclo[5.2.1.02,6]decan-5-one?
(1R,7R)-1,10,10-trimethyl-4-(4-methylphenyl)-3,4-diazatricyclo[5.2.1.02,6]decan-5-one has a molecular weight of 284.40 g/mol, XLogP of 3.29, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7R)-1,10,10-trimethyl-4-(4-methylphenyl)-3,4-diazatricyclo[5.2.1.02,6]decan-5-one is sourced from PubChem (CID 70955730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).