(1S,9S)-1,13,13-trimethyl-10-(piperidine-1-carbonyl)-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-6-carbonitrile

C22H29N3O — CID 58123558

IUPAC(1S,9S)-1,13,13-trimethyl-10-(piperidine-1-carbonyl)-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-6-carbonitrile
SMILESCC1(C)[C@@H]2Cc3c(C#N)cccc3[C@]1(C)CCN2C(=O)N1CCCCC1
InChIInChI=1S/C22H29N3O/c1-21(2)19-14-17-16(15-23)8-7-9-18(17)22(21,3)10-13-25(19)20(26)24-11-5-4-6-12-24/h7-9,19H,4-6,10-14H2,1-3H3/t19-,22-/m0/s1
InChIKeyOKXBUSAODZAEPK-UGKGYDQZSA-N
MW351.49 g/mol
LogP4.08
Rot. Bonds

About (1S,9S)-1,13,13-trimethyl-10-(piperidine-1-carbonyl)-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-6-carbonitrile

(1S,9S)-1,13,13-trimethyl-10-(piperidine-1-carbonyl)-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-6-carbonitrile (PubChem CID 58123558) has the molecular formula C22H29N3O and a molecular weight of 351.49 g/mol. Its IUPAC name is (1S,9S)-1,13,13-trimethyl-10-(piperidine-1-carbonyl)-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-6-carbonitrile.

Molecular Properties

Compound Name(1S,9S)-1,13,13-trimethyl-10-(piperidine-1-carbonyl)-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-6-carbonitrile
PubChem CID58123558
Molecular FormulaC22H29N3O
Molecular Weight351.49 g/mol
Exact Mass351.23
IUPAC Name(1S,9S)-1,13,13-trimethyl-10-(piperidine-1-carbonyl)-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-6-carbonitrile
SMILESCC1(C)[C@@H]2Cc3c(C#N)cccc3[C@]1(C)CCN2C(=O)N1CCCCC1
InChIInChI=1S/C22H29N3O/c1-21(2)19-14-17-16(15-23)8-7-9-18(17)22(21,3)10-13-25(19)20(26)24-11-5-4-6-12-24/h7-9,19H,4-6,10-14H2,1-3H3/t19-,22-/m0/s1
InChIKeyOKXBUSAODZAEPK-UGKGYDQZSA-N
XLogP4.08
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1S,9S)-1,13,13-trimethyl-10-(piperidine-1-carbonyl)-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-6-carbonitrile with MolForge

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Related Compounds

N'-amino-1-(6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl)piperidine-3-carboximidamide
CID 143847423
1-[(1R,9S)-1,13,13-trimethyl-10-(piperidine-1-carbonyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]ethanone
CID 154380759
[3-ethynyl-4-(pyrrolidine-1-carbonyl)phenyl]-[(9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone
CID 143805243
[(1R,9S)-5-methoxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-piperidin-1-ylmethanone
CID 58123559
tert-butyl 3-[(1S)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]piperidine-1-carboxylate
CID 143893016
(3-hydroxy-9-azabicyclo[3.3.1]nonan-9-yl)-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone
CID 58123500
ethyl 1-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-10-carbonyl]piperidine-3-carboxylate
CID 58123916
[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-[(1R,3R)-3-(propan-2-ylamino)cyclopentyl]methanone
CID 58497704
piperidin-1-yl-[(1S,12R)-1,6,16,16-tetramethyl-5,13-diazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-13-yl]methanone
CID 58124009
[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-(3-methylphenyl)methanone
CID 58375153
4-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]-N,N-dimethylbenzamide
CID 67344356
[(1S,12S)-6-cyclopropyl-1,16,16-trimethyl-5,13-diazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-13-yl]-piperidin-1-ylmethanone
CID 58123493

Frequently Asked Questions

What is the IUPAC name of (1S,9S)-1,13,13-trimethyl-10-(piperidine-1-carbonyl)-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-6-carbonitrile?
The IUPAC name of (1S,9S)-1,13,13-trimethyl-10-(piperidine-1-carbonyl)-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-6-carbonitrile (CID 58123558) is (1S,9S)-1,13,13-trimethyl-10-(piperidine-1-carbonyl)-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-6-carbonitrile.
What is the SMILES notation for (1S,9S)-1,13,13-trimethyl-10-(piperidine-1-carbonyl)-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-6-carbonitrile?
The canonical SMILES for (1S,9S)-1,13,13-trimethyl-10-(piperidine-1-carbonyl)-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-6-carbonitrile is CC1(C)[C@@H]2Cc3c(C#N)cccc3[C@]1(C)CCN2C(=O)N1CCCCC1.
What is the InChIKey of (1S,9S)-1,13,13-trimethyl-10-(piperidine-1-carbonyl)-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-6-carbonitrile?
The InChIKey is OKXBUSAODZAEPK-UGKGYDQZSA-N. The full InChI is InChI=1S/C22H29N3O/c1-21(2)19-14-17-16(15-23)8-7-9-18(17)22(21,3)10-13-25(19)20(26)24-11-5-4-6-12-24/h7-9,19H,4-6,10-14H2,1-3H3/t19-,22-/m0/s1.
What are the key properties of (1S,9S)-1,13,13-trimethyl-10-(piperidine-1-carbonyl)-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-6-carbonitrile?
(1S,9S)-1,13,13-trimethyl-10-(piperidine-1-carbonyl)-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-6-carbonitrile has a molecular weight of 351.49 g/mol, XLogP of 4.08, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S)-1,13,13-trimethyl-10-(piperidine-1-carbonyl)-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-6-carbonitrile is sourced from PubChem (CID 58123558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).