1-(11-methyl-5,7,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)piperidine-3-carboxylic acid

C15H16N6O2 — CID 136631291

IUPAC1-(11-methyl-5,7,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)piperidine-3-carboxylic acid
SMILESCc1nc(N2CCCC(C(=O)O)C2)c2c(nnc3nccc32)[nH]1
InChIInChI=1S/C15H16N6O2/c1-8-17-13-11(10-4-5-16-12(10)19-20-13)14(18-8)21-6-2-3-9(7-21)15(22)23/h4-5,9H,2-3,6-7H2,1H3,(H,22,23)(H,17,18,20)
InChIKeyJCTCCVBDDFZTGE-UHFFFAOYSA-N
MW312.33 g/mol
LogP1.51
Rot. Bonds2

About 1-(11-methyl-5,7,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)piperidine-3-carboxylic acid

1-(11-methyl-5,7,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)piperidine-3-carboxylic acid (PubChem CID 136631291) has the molecular formula C15H16N6O2 and a molecular weight of 312.33 g/mol. Its IUPAC name is 1-(11-methyl-5,7,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(11-methyl-5,7,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)piperidine-3-carboxylic acid
PubChem CID136631291
Molecular FormulaC15H16N6O2
Molecular Weight312.33 g/mol
Exact Mass312.13
IUPAC Name1-(11-methyl-5,7,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)piperidine-3-carboxylic acid
SMILESCc1nc(N2CCCC(C(=O)O)C2)c2c(nnc3nccc32)[nH]1
InChIInChI=1S/C15H16N6O2/c1-8-17-13-11(10-4-5-16-12(10)19-20-13)14(18-8)21-6-2-3-9(7-21)15(22)23/h4-5,9H,2-3,6-7H2,1H3,(H,22,23)(H,17,18,20)
InChIKeyJCTCCVBDDFZTGE-UHFFFAOYSA-N
XLogP1.51
TPSA107.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-(11-methyl-5,7,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)piperidine-3-carboxylic acid with MolForge

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Related Compounds

1-(11-methyl-5,7,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 140686273
1-(11-ethyl-5,7,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)piperidin-3-amine
CID 136631331
(3R)-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxylic acid
CID 136914110
3,3,3-trifluoro-1-[3-(11-methyl-5,7,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,10-hexaen-13-yl)piperidin-1-yl]propan-1-one
CID 136631479
1-(5,7,8,10,11-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 140686244
1-(5,7,8,10-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)-N-(3,3,3-trifluoropropyl)piperidine-3-carboxamide
CID 140686230
1-(4-cyanopyridazin-3-yl)piperidine-3-carboxylic acid
CID 80507826
1-(2-ethyl-5,6-dimethylfuro[2,3-d]pyrimidin-4-yl)piperidine-3-carboxylic acid
CID 53212199
1-[6-methyl-2-(trifluoromethyl)quinazolin-4-yl]piperidine-3-carboxylic acid
CID 21003589
(3S)-1-(3-ethoxyquinoxalin-2-yl)piperidine-3-carboxylic acid
CID 97177724
(3S)-1-(1,3-benzoxazol-2-yl)piperidine-3-carboxylic acid
CID 51373554
1-[(2-methylpyrimidin-4-yl)carbamoyl]piperidine-3-carboxylic acid
CID 122089896

Frequently Asked Questions

What is the IUPAC name of 1-(11-methyl-5,7,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)piperidine-3-carboxylic acid?
The IUPAC name of 1-(11-methyl-5,7,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)piperidine-3-carboxylic acid (CID 136631291) is 1-(11-methyl-5,7,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)piperidine-3-carboxylic acid.
What is the SMILES notation for 1-(11-methyl-5,7,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)piperidine-3-carboxylic acid?
The canonical SMILES for 1-(11-methyl-5,7,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)piperidine-3-carboxylic acid is Cc1nc(N2CCCC(C(=O)O)C2)c2c(nnc3nccc32)[nH]1.
What is the InChIKey of 1-(11-methyl-5,7,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)piperidine-3-carboxylic acid?
The InChIKey is JCTCCVBDDFZTGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N6O2/c1-8-17-13-11(10-4-5-16-12(10)19-20-13)14(18-8)21-6-2-3-9(7-21)15(22)23/h4-5,9H,2-3,6-7H2,1H3,(H,22,23)(H,17,18,20).
What are the key properties of 1-(11-methyl-5,7,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)piperidine-3-carboxylic acid?
1-(11-methyl-5,7,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)piperidine-3-carboxylic acid has a molecular weight of 312.33 g/mol, XLogP of 1.51, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(11-methyl-5,7,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)piperidine-3-carboxylic acid is sourced from PubChem (CID 136631291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).