acetic acid;6-amino-2-phenyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one;N-(9-oxo-2-phenyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl)-2-pyridin-2-ylcyclopropane-1-carboxamide;2-pyridin-2-ylcyclopropane-1-carboxylic acid

C52H44N10O7 — CID 159684344

IUPACacetic acid;6-amino-2-phenyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one;N-(9-oxo-2-phenyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl)-2-pyridin-2-ylcyclopropane-1-carboxamide;2-pyridin-2-ylcyclopropane-1-carboxylic acid
SMILESCC(=O)O.Nc1cc2c3c(c(-c4ccccc4)[nH]c3c1)C=NNC2=O.O=C(O)C1CC1c1ccccn1.O=C1NN=Cc2c(-c3ccccc3)[nH]c3cc(NC(=O)C4CC4c4ccccn4)cc1c23
InChIInChI=1S/C25H19N5O2.C16H12N4O.C9H9NO2.C2H4O2/c31-24(17-12-16(17)20-8-4-5-9-26-20)28-15-10-18-22-19(13-27-30-25(18)32)23(29-21(22)11-15)14-6-2-1-3-7-14;17-10-6-11-14-12(8-18-20-16(11)21)15(19-13(14)7-10)9-4-2-1-3-5-9;11-9(12)7-5-6(7)8-3-1-2-4-10-8;1-2(3)4/h1-11,13,16-17,29H,12H2,(H,28,31)(H,30,32);1-8,19H,17H2,(H,20,21);1-4,6-7H,5H2,(H,11,12);1H3,(H,3,4)
InChIKeyALACRISBEHTTNW-UHFFFAOYSA-N
MW920.99 g/mol
LogP7.90
Rot. Bonds7

About acetic acid;6-amino-2-phenyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one;N-(9-oxo-2-phenyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl)-2-pyridin-2-ylcyclopropane-1-carboxamide;2-pyridin-2-ylcyclopropane-1-carboxylic acid

acetic acid;6-amino-2-phenyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one;N-(9-oxo-2-phenyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl)-2-pyridin-2-ylcyclopropane-1-carboxamide;2-pyridin-2-ylcyclopropane-1-carboxylic acid (PubChem CID 159684344) has the molecular formula C52H44N10O7 and a molecular weight of 920.99 g/mol. Its IUPAC name is acetic acid;6-amino-2-phenyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one;N-(9-oxo-2-phenyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl)-2-pyridin-2-ylcyclopropane-1-carboxamide;2-pyridin-2-ylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nameacetic acid;6-amino-2-phenyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one;N-(9-oxo-2-phenyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl)-2-pyridin-2-ylcyclopropane-1-carboxamide;2-pyridin-2-ylcyclopropane-1-carboxylic acid
PubChem CID159684344
Molecular FormulaC52H44N10O7
Molecular Weight920.99 g/mol
Exact Mass920.34
IUPAC Nameacetic acid;6-amino-2-phenyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one;N-(9-oxo-2-phenyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl)-2-pyridin-2-ylcyclopropane-1-carboxamide;2-pyridin-2-ylcyclopropane-1-carboxylic acid
SMILESCC(=O)O.Nc1cc2c3c(c(-c4ccccc4)[nH]c3c1)C=NNC2=O.O=C(O)C1CC1c1ccccn1.O=C1NN=Cc2c(-c3ccccc3)[nH]c3cc(NC(=O)C4CC4c4ccccn4)cc1c23
InChIInChI=1S/C25H19N5O2.C16H12N4O.C9H9NO2.C2H4O2/c31-24(17-12-16(17)20-8-4-5-9-26-20)28-15-10-18-22-19(13-27-30-25(18)32)23(29-21(22)11-15)14-6-2-1-3-7-14;17-10-6-11-14-12(8-18-20-16(11)21)15(19-13(14)7-10)9-4-2-1-3-5-9;11-9(12)7-5-6(7)8-3-1-2-4-10-8;1-2(3)4/h1-11,13,16-17,29H,12H2,(H,28,31)(H,30,32);1-8,19H,17H2,(H,20,21);1-4,6-7H,5H2,(H,11,12);1H3,(H,3,4)
InChIKeyALACRISBEHTTNW-UHFFFAOYSA-N
XLogP7.90
TPSA270.00 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500920.99
LogP ≤ 57.90
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze acetic acid;6-amino-2-phenyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one;N-(9-oxo-2-phenyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl)-2-pyridin-2-ylcyclopropane-1-carboxamide;2-pyridin-2-ylcyclopropane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetic acid;6-amino-2-phenyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one;N-(9-oxo-2-phenyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl)-2-pyridin-2-ylcyclopropane-1-carboxamide;2-pyridin-2-ylcyclopropane-1-carboxylic acid?
The IUPAC name of acetic acid;6-amino-2-phenyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one;N-(9-oxo-2-phenyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl)-2-pyridin-2-ylcyclopropane-1-carboxamide;2-pyridin-2-ylcyclopropane-1-carboxylic acid (CID 159684344) is acetic acid;6-amino-2-phenyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one;N-(9-oxo-2-phenyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl)-2-pyridin-2-ylcyclopropane-1-carboxamide;2-pyridin-2-ylcyclopropane-1-carboxylic acid.
What is the SMILES notation for acetic acid;6-amino-2-phenyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one;N-(9-oxo-2-phenyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl)-2-pyridin-2-ylcyclopropane-1-carboxamide;2-pyridin-2-ylcyclopropane-1-carboxylic acid?
The canonical SMILES for acetic acid;6-amino-2-phenyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one;N-(9-oxo-2-phenyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl)-2-pyridin-2-ylcyclopropane-1-carboxamide;2-pyridin-2-ylcyclopropane-1-carboxylic acid is CC(=O)O.Nc1cc2c3c(c(-c4ccccc4)[nH]c3c1)C=NNC2=O.O=C(O)C1CC1c1ccccn1.O=C1NN=Cc2c(-c3ccccc3)[nH]c3cc(NC(=O)C4CC4c4ccccn4)cc1c23.
What is the InChIKey of acetic acid;6-amino-2-phenyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one;N-(9-oxo-2-phenyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl)-2-pyridin-2-ylcyclopropane-1-carboxamide;2-pyridin-2-ylcyclopropane-1-carboxylic acid?
The InChIKey is ALACRISBEHTTNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N5O2.C16H12N4O.C9H9NO2.C2H4O2/c31-24(17-12-16(17)20-8-4-5-9-26-20)28-15-10-18-22-19(13-27-30-25(18)32)23(29-21(22)11-15)14-6-2-1-3-7-14;17-10-6-11-14-12(8-18-20-16(11)21)15(19-13(14)7-10)9-4-2-1-3-5-9;11-9(12)7-5-6(7)8-3-1-2-4-10-8;1-2(3)4/h1-11,13,16-17,29H,12H2,(H,28,31)(H,30,32);1-8,19H,17H2,(H,20,21);1-4,6-7H,5H2,(H,11,12);1H3,(H,3,4).
What are the key properties of acetic acid;6-amino-2-phenyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one;N-(9-oxo-2-phenyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl)-2-pyridin-2-ylcyclopropane-1-carboxamide;2-pyridin-2-ylcyclopropane-1-carboxylic acid?
acetic acid;6-amino-2-phenyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one;N-(9-oxo-2-phenyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl)-2-pyridin-2-ylcyclopropane-1-carboxamide;2-pyridin-2-ylcyclopropane-1-carboxylic acid has a molecular weight of 920.99 g/mol, XLogP of 7.90, 7 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;6-amino-2-phenyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one;N-(9-oxo-2-phenyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl)-2-pyridin-2-ylcyclopropane-1-carboxamide;2-pyridin-2-ylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 159684344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).