(1S,3R,6R,7S)-6,7-dimethyl-4-(4-methylbenzoyl)-4-azatricyclo[4.3.0.03,7]nonane-3-carbonitrile

C19H22N2O — CID 23308234

IUPAC(1S,3R,6R,7S)-6,7-dimethyl-4-(4-methylbenzoyl)-4-azatricyclo[4.3.0.03,7]nonane-3-carbonitrile
SMILESCc1ccc(C(=O)N2C[C@]3(C)[C@H]4CC[C@]3(C)[C@@]2(C#N)C4)cc1
InChIInChI=1S/C19H22N2O/c1-13-4-6-14(7-5-13)16(22)21-12-17(2)15-8-9-18(17,3)19(21,10-15)11-20/h4-7,15H,8-10,12H2,1-3H3/t15-,17+,18-,19-/m0/s1
InChIKeyNKOODDXMJVTDEP-NQYYFHDYSA-N
MW294.40 g/mol
LogP3.54
Rot. Bonds1

About (1S,3R,6R,7S)-6,7-dimethyl-4-(4-methylbenzoyl)-4-azatricyclo[4.3.0.03,7]nonane-3-carbonitrile

(1S,3R,6R,7S)-6,7-dimethyl-4-(4-methylbenzoyl)-4-azatricyclo[4.3.0.03,7]nonane-3-carbonitrile (PubChem CID 23308234) has the molecular formula C19H22N2O and a molecular weight of 294.40 g/mol. Its IUPAC name is (1S,3R,6R,7S)-6,7-dimethyl-4-(4-methylbenzoyl)-4-azatricyclo[4.3.0.03,7]nonane-3-carbonitrile.

Molecular Properties

Compound Name(1S,3R,6R,7S)-6,7-dimethyl-4-(4-methylbenzoyl)-4-azatricyclo[4.3.0.03,7]nonane-3-carbonitrile
PubChem CID23308234
Molecular FormulaC19H22N2O
Molecular Weight294.40 g/mol
Exact Mass294.17
IUPAC Name(1S,3R,6R,7S)-6,7-dimethyl-4-(4-methylbenzoyl)-4-azatricyclo[4.3.0.03,7]nonane-3-carbonitrile
SMILESCc1ccc(C(=O)N2C[C@]3(C)[C@H]4CC[C@]3(C)[C@@]2(C#N)C4)cc1
InChIInChI=1S/C19H22N2O/c1-13-4-6-14(7-5-13)16(22)21-12-17(2)15-8-9-18(17,3)19(21,10-15)11-20/h4-7,15H,8-10,12H2,1-3H3/t15-,17+,18-,19-/m0/s1
InChIKeyNKOODDXMJVTDEP-NQYYFHDYSA-N
XLogP3.54
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,6R,7S)-6,7-dimethyl-4-(4-methylbenzoyl)-4-azatricyclo[4.3.0.03,7]nonane-3-carbonitrile?
The IUPAC name of (1S,3R,6R,7S)-6,7-dimethyl-4-(4-methylbenzoyl)-4-azatricyclo[4.3.0.03,7]nonane-3-carbonitrile (CID 23308234) is (1S,3R,6R,7S)-6,7-dimethyl-4-(4-methylbenzoyl)-4-azatricyclo[4.3.0.03,7]nonane-3-carbonitrile.
What is the SMILES notation for (1S,3R,6R,7S)-6,7-dimethyl-4-(4-methylbenzoyl)-4-azatricyclo[4.3.0.03,7]nonane-3-carbonitrile?
The canonical SMILES for (1S,3R,6R,7S)-6,7-dimethyl-4-(4-methylbenzoyl)-4-azatricyclo[4.3.0.03,7]nonane-3-carbonitrile is Cc1ccc(C(=O)N2C[C@]3(C)[C@H]4CC[C@]3(C)[C@@]2(C#N)C4)cc1.
What is the InChIKey of (1S,3R,6R,7S)-6,7-dimethyl-4-(4-methylbenzoyl)-4-azatricyclo[4.3.0.03,7]nonane-3-carbonitrile?
The InChIKey is NKOODDXMJVTDEP-NQYYFHDYSA-N. The full InChI is InChI=1S/C19H22N2O/c1-13-4-6-14(7-5-13)16(22)21-12-17(2)15-8-9-18(17,3)19(21,10-15)11-20/h4-7,15H,8-10,12H2,1-3H3/t15-,17+,18-,19-/m0/s1.
What are the key properties of (1S,3R,6R,7S)-6,7-dimethyl-4-(4-methylbenzoyl)-4-azatricyclo[4.3.0.03,7]nonane-3-carbonitrile?
(1S,3R,6R,7S)-6,7-dimethyl-4-(4-methylbenzoyl)-4-azatricyclo[4.3.0.03,7]nonane-3-carbonitrile has a molecular weight of 294.40 g/mol, XLogP of 3.54, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,6R,7S)-6,7-dimethyl-4-(4-methylbenzoyl)-4-azatricyclo[4.3.0.03,7]nonane-3-carbonitrile is sourced from PubChem (CID 23308234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).