3-[(3R)-piperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;dihydrochloride

C13H17Cl2N5O — CID 67277965

IUPAC3-[(3R)-piperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;dihydrochloride
SMILESCl.Cl.O=c1[nH]c2cnc3[nH]ccc3c2n1[C@@H]1CCCNC1
InChIInChI=1S/C13H15N5O.2ClH/c19-13-17-10-7-16-12-9(3-5-15-12)11(10)18(13)8-2-1-4-14-6-8;;/h3,5,7-8,14H,1-2,4,6H2,(H,15,16)(H,17,19);2*1H/t8-;;/m1../s1
InChIKeyPNXDUBOQSVUGKH-YCBDHFTFSA-N
MW330.22 g/mol
LogP1.97
Rot. Bonds1

About 3-[(3R)-piperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;dihydrochloride

3-[(3R)-piperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;dihydrochloride (PubChem CID 67277965) has the molecular formula C13H17Cl2N5O and a molecular weight of 330.22 g/mol. Its IUPAC name is 3-[(3R)-piperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;dihydrochloride.

Molecular Properties

Compound Name3-[(3R)-piperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;dihydrochloride
PubChem CID67277965
Molecular FormulaC13H17Cl2N5O
Molecular Weight330.22 g/mol
Exact Mass329.08
IUPAC Name3-[(3R)-piperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;dihydrochloride
SMILESCl.Cl.O=c1[nH]c2cnc3[nH]ccc3c2n1[C@@H]1CCCNC1
InChIInChI=1S/C13H15N5O.2ClH/c19-13-17-10-7-16-12-9(3-5-15-12)11(10)18(13)8-2-1-4-14-6-8;;/h3,5,7-8,14H,1-2,4,6H2,(H,15,16)(H,17,19);2*1H/t8-;;/m1../s1
InChIKeyPNXDUBOQSVUGKH-YCBDHFTFSA-N
XLogP1.97
TPSA78.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.22
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(1R,3R)-3-(hydroxymethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
CID 67277690
3-(1-methylsulfonylazepan-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
CID 67278332
3-[(1S,2R)-2-methylcyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
CID 15953425
3-[(3S)-1-methylsulfonylpyrrolidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
CID 67278113
3-[(1R,3S)-3-(4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)cyclohexyl]prop-2-enoic acid
CID 91058422
3-[(3R)-1-[2-(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)acetyl]piperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
CID 91567383
3-oxo-3-[(3S)-3-(4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)pyrrolidin-1-yl]propanenitrile
CID 67278525
6-[(3R)-3-(4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)pyrrolidin-1-yl]pyridine-3-carbonitrile
CID 67278487
3-(5-amino-2-adamantyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;dihydrochloride
CID 66959414
N-[3-oxo-3-[(3R)-3-(4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)piperidin-1-yl]-1-phenylprop-1-en-2-yl]acetamide
CID 91055095
4-fluoro-3-piperidin-3-yl-1H-benzimidazol-2-one
CID 84797339
3-[(3S,4S)-4-methyl-1-(4-nitrosopiperidine-1-carbonyl)piperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
CID 90936932

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-piperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;dihydrochloride?
The IUPAC name of 3-[(3R)-piperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;dihydrochloride (CID 67277965) is 3-[(3R)-piperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;dihydrochloride.
What is the SMILES notation for 3-[(3R)-piperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;dihydrochloride?
The canonical SMILES for 3-[(3R)-piperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;dihydrochloride is Cl.Cl.O=c1[nH]c2cnc3[nH]ccc3c2n1[C@@H]1CCCNC1.
What is the InChIKey of 3-[(3R)-piperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;dihydrochloride?
The InChIKey is PNXDUBOQSVUGKH-YCBDHFTFSA-N. The full InChI is InChI=1S/C13H15N5O.2ClH/c19-13-17-10-7-16-12-9(3-5-15-12)11(10)18(13)8-2-1-4-14-6-8;;/h3,5,7-8,14H,1-2,4,6H2,(H,15,16)(H,17,19);2*1H/t8-;;/m1../s1.
What are the key properties of 3-[(3R)-piperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;dihydrochloride?
3-[(3R)-piperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;dihydrochloride has a molecular weight of 330.22 g/mol, XLogP of 1.97, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-piperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;dihydrochloride is sourced from PubChem (CID 67277965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).