2-(13-phenyl-8,10,12,15,16-pentazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-yl)acetic acid

C19H13N5O2 — CID 671334

IUPAC2-(13-phenyl-8,10,12,15,16-pentazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-yl)acetic acid
SMILESO=C(O)Cn1c2ccccc2c2nn3cc(-c4ccccc4)nc3nc21
InChIInChI=1S/C19H13N5O2/c25-16(26)11-23-15-9-5-4-8-13(15)17-18(23)21-19-20-14(10-24(19)22-17)12-6-2-1-3-7-12/h1-10H,11H2,(H,25,26)
InChIKeyKNCWFMGFLHBKPE-UHFFFAOYSA-N
MW343.35 g/mol
LogP2.98
Rot. Bonds3

About 2-(13-phenyl-8,10,12,15,16-pentazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-yl)acetic acid

2-(13-phenyl-8,10,12,15,16-pentazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-yl)acetic acid (PubChem CID 671334) has the molecular formula C19H13N5O2 and a molecular weight of 343.35 g/mol. Its IUPAC name is 2-(13-phenyl-8,10,12,15,16-pentazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-yl)acetic acid.

Molecular Properties

Compound Name2-(13-phenyl-8,10,12,15,16-pentazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-yl)acetic acid
PubChem CID671334
Molecular FormulaC19H13N5O2
Molecular Weight343.35 g/mol
Exact Mass343.11
IUPAC Name2-(13-phenyl-8,10,12,15,16-pentazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-yl)acetic acid
SMILESO=C(O)Cn1c2ccccc2c2nn3cc(-c4ccccc4)nc3nc21
InChIInChI=1S/C19H13N5O2/c25-16(26)11-23-15-9-5-4-8-13(15)17-18(23)21-19-20-14(10-24(19)22-17)12-6-2-1-3-7-12/h1-10H,11H2,(H,25,26)
InChIKeyKNCWFMGFLHBKPE-UHFFFAOYSA-N
XLogP2.98
TPSA85.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.35
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(13-phenyl-8,10,12,15,16-pentazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-yl)acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(13-phenyl-8,10,12,15,16-pentazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-yl)acetic acid?
The IUPAC name of 2-(13-phenyl-8,10,12,15,16-pentazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-yl)acetic acid (CID 671334) is 2-(13-phenyl-8,10,12,15,16-pentazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-yl)acetic acid.
What is the SMILES notation for 2-(13-phenyl-8,10,12,15,16-pentazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-yl)acetic acid?
The canonical SMILES for 2-(13-phenyl-8,10,12,15,16-pentazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-yl)acetic acid is O=C(O)Cn1c2ccccc2c2nn3cc(-c4ccccc4)nc3nc21.
What is the InChIKey of 2-(13-phenyl-8,10,12,15,16-pentazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-yl)acetic acid?
The InChIKey is KNCWFMGFLHBKPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N5O2/c25-16(26)11-23-15-9-5-4-8-13(15)17-18(23)21-19-20-14(10-24(19)22-17)12-6-2-1-3-7-12/h1-10H,11H2,(H,25,26).
What are the key properties of 2-(13-phenyl-8,10,12,15,16-pentazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-yl)acetic acid?
2-(13-phenyl-8,10,12,15,16-pentazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-yl)acetic acid has a molecular weight of 343.35 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(13-phenyl-8,10,12,15,16-pentazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-yl)acetic acid is sourced from PubChem (CID 671334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).