1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-10-yl(piperidin-1-yl)methanone

C17H21N3O — CID 123879433

IUPAC1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-10-yl(piperidin-1-yl)methanone
SMILESO=C(N1CCCCC1)N1CCn2ccc3cccc(c32)C1
InChIInChI=1S/C17H21N3O/c21-17(19-8-2-1-3-9-19)20-12-11-18-10-7-14-5-4-6-15(13-20)16(14)18/h4-7,10H,1-3,8-9,11-13H2
InChIKeyRJQYSXBSYYDICC-UHFFFAOYSA-N
MW283.37 g/mol
LogP3.06
Rot. Bonds

About 1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-10-yl(piperidin-1-yl)methanone

1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-10-yl(piperidin-1-yl)methanone (PubChem CID 123879433) has the molecular formula C17H21N3O and a molecular weight of 283.37 g/mol. Its IUPAC name is 1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-10-yl(piperidin-1-yl)methanone.

Molecular Properties

Compound Name1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-10-yl(piperidin-1-yl)methanone
PubChem CID123879433
Molecular FormulaC17H21N3O
Molecular Weight283.37 g/mol
Exact Mass283.17
IUPAC Name1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-10-yl(piperidin-1-yl)methanone
SMILESO=C(N1CCCCC1)N1CCn2ccc3cccc(c32)C1
InChIInChI=1S/C17H21N3O/c21-17(19-8-2-1-3-9-19)20-12-11-18-10-7-14-5-4-6-15(13-20)16(14)18/h4-7,10H,1-3,8-9,11-13H2
InChIKeyRJQYSXBSYYDICC-UHFFFAOYSA-N
XLogP3.06
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-10-carboxamide
CID 163407340
2-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104557696
(6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-10-yl)-piperidin-1-ylmethanone;methyl 2-[6-fluoro-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-oxoacetate;oxalyl dichloride
CID 159508441
azepan-1-yl(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
CID 116656264
(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-piperidin-1-ylmethanone
CID 78945026
2-[6-fluoro-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-oxoacetic acid
CID 135271509
2-(7-chloroindol-1-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 103475166
(4-benzhydrylpiperazin-1-yl)-pyrrolidin-1-ylmethanone
CID 27087822
1-[2-(azepan-1-yl)-2-oxoethyl]indole-7-carbaldehyde
CID 102910109
azocan-1-yl-(4-methylpiperazin-1-yl)methanone;hydrochloride
CID 117068106
2-(3-hydroxypyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559284
N,N-diphenyl-4-(piperidine-1-carbonyl)piperazine-1-carboxamide
CID 991675

Frequently Asked Questions

What is the IUPAC name of 1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-10-yl(piperidin-1-yl)methanone?
The IUPAC name of 1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-10-yl(piperidin-1-yl)methanone (CID 123879433) is 1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-10-yl(piperidin-1-yl)methanone.
What is the SMILES notation for 1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-10-yl(piperidin-1-yl)methanone?
The canonical SMILES for 1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-10-yl(piperidin-1-yl)methanone is O=C(N1CCCCC1)N1CCn2ccc3cccc(c32)C1.
What is the InChIKey of 1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-10-yl(piperidin-1-yl)methanone?
The InChIKey is RJQYSXBSYYDICC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O/c21-17(19-8-2-1-3-9-19)20-12-11-18-10-7-14-5-4-6-15(13-20)16(14)18/h4-7,10H,1-3,8-9,11-13H2.
What are the key properties of 1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-10-yl(piperidin-1-yl)methanone?
1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-10-yl(piperidin-1-yl)methanone has a molecular weight of 283.37 g/mol, XLogP of 3.06, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-10-yl(piperidin-1-yl)methanone is sourced from PubChem (CID 123879433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).