2-[13-(2-isocyano-4-methylphenyl)-3-(3-methylphenoxy)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaen-6-yl]-5-methylbenzonitrile

C37H22N4O5 — CID 176771068

IUPAC2-[13-(2-isocyano-4-methylphenyl)-3-(3-methylphenoxy)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaen-6-yl]-5-methylbenzonitrile
SMILES[C-]#[N+]c1cc(C)ccc1N1C(=O)c2ccc3c4c(c(Oc5cccc(C)c5)cc(c24)C1=O)C(=O)N(c1ccc(C)cc1C#N)C3=O
InChIInChI=1S/C37H22N4O5/c1-19-6-5-7-23(15-19)46-30-17-26-31-24(34(42)41(36(26)44)29-13-9-21(3)16-27(29)39-4)10-11-25-32(31)33(30)37(45)40(35(25)43)28-12-8-20(2)14-22(28)18-38/h5-17H,1-3H3
InChIKeyAAPGHNASEVPTDH-UHFFFAOYSA-N
MW602.61 g/mol
LogP7.58
Rot. Bonds4

About 2-[13-(2-isocyano-4-methylphenyl)-3-(3-methylphenoxy)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaen-6-yl]-5-methylbenzonitrile

2-[13-(2-isocyano-4-methylphenyl)-3-(3-methylphenoxy)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaen-6-yl]-5-methylbenzonitrile (PubChem CID 176771068) has the molecular formula C37H22N4O5 and a molecular weight of 602.61 g/mol. Its IUPAC name is 2-[13-(2-isocyano-4-methylphenyl)-3-(3-methylphenoxy)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaen-6-yl]-5-methylbenzonitrile.

Molecular Properties

Compound Name2-[13-(2-isocyano-4-methylphenyl)-3-(3-methylphenoxy)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaen-6-yl]-5-methylbenzonitrile
PubChem CID176771068
Molecular FormulaC37H22N4O5
Molecular Weight602.61 g/mol
Exact Mass602.16
IUPAC Name2-[13-(2-isocyano-4-methylphenyl)-3-(3-methylphenoxy)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaen-6-yl]-5-methylbenzonitrile
SMILES[C-]#[N+]c1cc(C)ccc1N1C(=O)c2ccc3c4c(c(Oc5cccc(C)c5)cc(c24)C1=O)C(=O)N(c1ccc(C)cc1C#N)C3=O
InChIInChI=1S/C37H22N4O5/c1-19-6-5-7-23(15-19)46-30-17-26-31-24(34(42)41(36(26)44)29-13-9-21(3)16-27(29)39-4)10-11-25-32(31)33(30)37(45)40(35(25)43)28-12-8-20(2)14-22(28)18-38/h5-17H,1-3H3
InChIKeyAAPGHNASEVPTDH-UHFFFAOYSA-N
XLogP7.58
TPSA112.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.61
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[13-(2-isocyano-4-methylphenyl)-3-(3-methylphenoxy)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaen-6-yl]-5-methylbenzonitrile with MolForge

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

Launch Full Analysis

Related Compounds

3-[[6,13-bis(4-cyanophenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaen-2-yl]oxy]benzonitrile
CID 170243131
4-[[6-(4-cyanophenyl)-13-(4-isocyanophenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaen-2-yl]oxy]benzene-1,2-dicarbonitrile
CID 176771062
4-[13-(4-isocyanophenyl)-5,7,12,14-tetraoxo-2-pyridin-3-yloxy-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaen-6-yl]benzonitrile
CID 176771003
6,13-dibutyl-2-(3-methylphenoxy)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone
CID 176771065
5-methyl-2-(3-methylphenoxy)benzonitrile
CID 107928086
2-[5-(4-amino-2-cyanophenyl)-1,3-dioxoisoindol-2-yl]-5-[4-[5-(4-amino-2-cyanophenyl)-1,3-dioxoisoindol-2-yl]-3-isocyanophenyl]benzonitrile
CID 171043335
2-isocyano-5-(4-methylphenoxy)benzonitrile
CID 165007641
5-methyl-2-[3-[3-(3-methylphenoxy)phenoxy]phenyl]isoindole-1,3-dione
CID 90304687
7,18-bis(4-methylphenyl)-11,14,22,26-tetraphenoxy-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone
CID 58049657
6,13-bis(2,5-dimethylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 1035548
22-isocyano-6,8,17,19-tetraoxo-7,18-di(propan-2-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11-carbonitrile
CID 58151067
2-[3-(2-cyano-4-methylphenoxy)phenyl]acetic acid
CID 107931905

Frequently Asked Questions

What is the IUPAC name of 2-[13-(2-isocyano-4-methylphenyl)-3-(3-methylphenoxy)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaen-6-yl]-5-methylbenzonitrile?
The IUPAC name of 2-[13-(2-isocyano-4-methylphenyl)-3-(3-methylphenoxy)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaen-6-yl]-5-methylbenzonitrile (CID 176771068) is 2-[13-(2-isocyano-4-methylphenyl)-3-(3-methylphenoxy)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaen-6-yl]-5-methylbenzonitrile.
What is the SMILES notation for 2-[13-(2-isocyano-4-methylphenyl)-3-(3-methylphenoxy)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaen-6-yl]-5-methylbenzonitrile?
The canonical SMILES for 2-[13-(2-isocyano-4-methylphenyl)-3-(3-methylphenoxy)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaen-6-yl]-5-methylbenzonitrile is [C-]#[N+]c1cc(C)ccc1N1C(=O)c2ccc3c4c(c(Oc5cccc(C)c5)cc(c24)C1=O)C(=O)N(c1ccc(C)cc1C#N)C3=O.
What is the InChIKey of 2-[13-(2-isocyano-4-methylphenyl)-3-(3-methylphenoxy)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaen-6-yl]-5-methylbenzonitrile?
The InChIKey is AAPGHNASEVPTDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H22N4O5/c1-19-6-5-7-23(15-19)46-30-17-26-31-24(34(42)41(36(26)44)29-13-9-21(3)16-27(29)39-4)10-11-25-32(31)33(30)37(45)40(35(25)43)28-12-8-20(2)14-22(28)18-38/h5-17H,1-3H3.
What are the key properties of 2-[13-(2-isocyano-4-methylphenyl)-3-(3-methylphenoxy)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaen-6-yl]-5-methylbenzonitrile?
2-[13-(2-isocyano-4-methylphenyl)-3-(3-methylphenoxy)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaen-6-yl]-5-methylbenzonitrile has a molecular weight of 602.61 g/mol, XLogP of 7.58, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[13-(2-isocyano-4-methylphenyl)-3-(3-methylphenoxy)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaen-6-yl]-5-methylbenzonitrile is sourced from PubChem (CID 176771068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).