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

C16H17N5O2 — CID 157213084

IUPAC6-methyl-1-(5,7,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)piperidine-3-carboxylic acid
SMILESCC1CCC(C(=O)O)CN1c1nc[nH]c2cnc3nccc3c12
InChIInChI=1S/C16H17N5O2/c1-9-2-3-10(16(22)23)7-21(9)15-13-11-4-5-17-14(11)18-6-12(13)19-8-20-15/h4-6,8-10H,2-3,7H2,1H3,(H,19,20)(H,22,23)
InChIKeyISVIPDAWUWZNHR-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.20
Rot. Bonds2

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

6-methyl-1-(5,7,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)piperidine-3-carboxylic acid (PubChem CID 157213084) has the molecular formula C16H17N5O2 and a molecular weight of 311.34 g/mol. Its IUPAC name is 6-methyl-1-(5,7,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name6-methyl-1-(5,7,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)piperidine-3-carboxylic acid
PubChem CID157213084
Molecular FormulaC16H17N5O2
Molecular Weight311.34 g/mol
Exact Mass311.14
IUPAC Name6-methyl-1-(5,7,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)piperidine-3-carboxylic acid
SMILESCC1CCC(C(=O)O)CN1c1nc[nH]c2cnc3nccc3c12
InChIInChI=1S/C16H17N5O2/c1-9-2-3-10(16(22)23)7-21(9)15-13-11-4-5-17-14(11)18-6-12(13)19-8-20-15/h4-6,8-10H,2-3,7H2,1H3,(H,19,20)(H,22,23)
InChIKeyISVIPDAWUWZNHR-UHFFFAOYSA-N
XLogP2.20
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-1-(5,7,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)piperidine-3-carboxylic acid?
The IUPAC name of 6-methyl-1-(5,7,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)piperidine-3-carboxylic acid (CID 157213084) is 6-methyl-1-(5,7,10,12-tetrazatricyclo[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 6-methyl-1-(5,7,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)piperidine-3-carboxylic acid?
The canonical SMILES for 6-methyl-1-(5,7,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)piperidine-3-carboxylic acid is CC1CCC(C(=O)O)CN1c1nc[nH]c2cnc3nccc3c12.
What is the InChIKey of 6-methyl-1-(5,7,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)piperidine-3-carboxylic acid?
The InChIKey is ISVIPDAWUWZNHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O2/c1-9-2-3-10(16(22)23)7-21(9)15-13-11-4-5-17-14(11)18-6-12(13)19-8-20-15/h4-6,8-10H,2-3,7H2,1H3,(H,19,20)(H,22,23).
What are the key properties of 6-methyl-1-(5,7,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)piperidine-3-carboxylic acid?
6-methyl-1-(5,7,10,12-tetrazatricyclo[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 311.34 g/mol, XLogP of 2.20, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1-(5,7,10,12-tetrazatricyclo[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 157213084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).