2-(3,5,10,12-tetrazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-6-ylamino)acetic acid

C13H13N5O2 — CID 139643281

IUPAC2-(3,5,10,12-tetrazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-6-ylamino)acetic acid
SMILESO=C(O)CNc1ncnc2c1CCNc1ncccc1-2
InChIInChI=1S/C13H13N5O2/c19-10(20)6-16-13-9-3-5-15-12-8(2-1-4-14-12)11(9)17-7-18-13/h1-2,4,7H,3,5-6H2,(H,14,15)(H,19,20)(H,16,17,18)
InChIKeyMXNHAKGCKQDXLA-UHFFFAOYSA-N
MW271.28 g/mol
LogP1.00
Rot. Bonds3

About 2-(3,5,10,12-tetrazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-6-ylamino)acetic acid

2-(3,5,10,12-tetrazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-6-ylamino)acetic acid (PubChem CID 139643281) has the molecular formula C13H13N5O2 and a molecular weight of 271.28 g/mol. Its IUPAC name is 2-(3,5,10,12-tetrazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-6-ylamino)acetic acid.

Molecular Properties

Compound Name2-(3,5,10,12-tetrazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-6-ylamino)acetic acid
PubChem CID139643281
Molecular FormulaC13H13N5O2
Molecular Weight271.28 g/mol
Exact Mass271.11
IUPAC Name2-(3,5,10,12-tetrazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-6-ylamino)acetic acid
SMILESO=C(O)CNc1ncnc2c1CCNc1ncccc1-2
InChIInChI=1S/C13H13N5O2/c19-10(20)6-16-13-9-3-5-15-12-8(2-1-4-14-12)11(9)17-7-18-13/h1-2,4,7H,3,5-6H2,(H,14,15)(H,19,20)(H,16,17,18)
InChIKeyMXNHAKGCKQDXLA-UHFFFAOYSA-N
XLogP1.00
TPSA100.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5,10,12-tetrazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-6-ylamino)acetic acid?
The IUPAC name of 2-(3,5,10,12-tetrazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-6-ylamino)acetic acid (CID 139643281) is 2-(3,5,10,12-tetrazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-6-ylamino)acetic acid.
What is the SMILES notation for 2-(3,5,10,12-tetrazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-6-ylamino)acetic acid?
The canonical SMILES for 2-(3,5,10,12-tetrazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-6-ylamino)acetic acid is O=C(O)CNc1ncnc2c1CCNc1ncccc1-2.
What is the InChIKey of 2-(3,5,10,12-tetrazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-6-ylamino)acetic acid?
The InChIKey is MXNHAKGCKQDXLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O2/c19-10(20)6-16-13-9-3-5-15-12-8(2-1-4-14-12)11(9)17-7-18-13/h1-2,4,7H,3,5-6H2,(H,14,15)(H,19,20)(H,16,17,18).
What are the key properties of 2-(3,5,10,12-tetrazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-6-ylamino)acetic acid?
2-(3,5,10,12-tetrazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-6-ylamino)acetic acid has a molecular weight of 271.28 g/mol, XLogP of 1.00, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5,10,12-tetrazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-6-ylamino)acetic acid is sourced from PubChem (CID 139643281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).