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

C33H15N5O5 — CID 176771003

IUPAC4-[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
SMILES[C-]#[N+]c1ccc(N2C(=O)c3ccc4c5c(cc(Oc6cccnc6)c(c35)C2=O)C(=O)N(c2ccc(C#N)cc2)C4=O)cc1
InChIInChI=1S/C33H15N5O5/c1-35-19-6-10-21(11-7-19)38-31(40)24-13-12-23-27-25(32(41)37(30(23)39)20-8-4-18(16-34)5-9-20)15-26(29(28(24)27)33(38)42)43-22-3-2-14-36-17-22/h2-15,17H
InChIKeySUTBQAOLCFQTCT-UHFFFAOYSA-N
MW561.51 g/mol
LogP6.05
Rot. Bonds4

About 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

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 (PubChem CID 176771003) has the molecular formula C33H15N5O5 and a molecular weight of 561.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID176771003
Molecular FormulaC33H15N5O5
Molecular Weight561.51 g/mol
Exact Mass561.11
IUPAC Name4-[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
SMILES[C-]#[N+]c1ccc(N2C(=O)c3ccc4c5c(cc(Oc6cccnc6)c(c35)C2=O)C(=O)N(c2ccc(C#N)cc2)C4=O)cc1
InChIInChI=1S/C33H15N5O5/c1-35-19-6-10-21(11-7-19)38-31(40)24-13-12-23-27-25(32(41)37(30(23)39)20-8-4-18(16-34)5-9-20)15-26(29(28(24)27)33(38)42)43-22-3-2-14-36-17-22/h2-15,17H
InChIKeySUTBQAOLCFQTCT-UHFFFAOYSA-N
XLogP6.05
TPSA125.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.51
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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-[2-(3,4-difluorophenyl)-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-6-yl]benzonitrile
CID 176771024
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
4-[4-(1,3-dioxoisoindol-2-yl)phenoxy]benzonitrile
CID 765217
3-chloro-4-pyridin-3-yloxybenzonitrile
CID 63088061
4-[9-(1,3-dioxo-2-phenylisoindol-4-yl)-8-(4-isocyano-2-methylphenyl)carbazol-1-yl]-3-methylbenzonitrile
CID 162173644
3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)benzonitrile
CID 63303535
4-(4-methyl-1,3-dioxoisoindol-2-yl)benzonitrile
CID 25113145
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
4-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)benzonitrile
CID 102171225
2-[[2-[18-[1-[2-(2-chloroprop-2-enoyloxy)ethylamino]-4-methyl-1-oxopentan-2-yl]-11,14-bis(4-cyanophenoxy)-22,26-bis(4-isocyanophenoxy)-6,8,17,19-tetraoxo-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-decaen-7-yl]-4-methylpentanoyl]amino]ethyl 2-chloroprop-2-enoate
CID 166049752

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [C-]#[N+]c1ccc(N2C(=O)c3ccc4c5c(cc(Oc6cccnc6)c(c35)C2=O)C(=O)N(c2ccc(C#N)cc2)C4=O)cc1.
What is the InChIKey of 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?
The InChIKey is SUTBQAOLCFQTCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H15N5O5/c1-35-19-6-10-21(11-7-19)38-31(40)24-13-12-23-27-25(32(41)37(30(23)39)20-8-4-18(16-34)5-9-20)15-26(29(28(24)27)33(38)42)43-22-3-2-14-36-17-22/h2-15,17H.
What are the key properties of 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?
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 has a molecular weight of 561.51 g/mol, XLogP of 6.05, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176771003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).