12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-7,19-dicarbonitrile

C22H9N5O2 — CID 147368491

IUPAC12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-7,19-dicarbonitrile
SMILESN#Cc1ccc2[nH]c3c4[nH]c5ccc(C#N)cc5c4c4c(c3c2c1)C(=O)NC4=O
InChIInChI=1S/C22H9N5O2/c23-7-9-1-3-13-11(5-9)15-17-18(22(29)27-21(17)28)16-12-6-10(8-24)2-4-14(12)26-20(16)19(15)25-13/h1-6,25-26H,(H,27,28,29)
InChIKeyDIQHZWMMJUPBGY-UHFFFAOYSA-N
MW375.35 g/mol
LogP3.58
Rot. Bonds

About 12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-7,19-dicarbonitrile

12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-7,19-dicarbonitrile (PubChem CID 147368491) has the molecular formula C22H9N5O2 and a molecular weight of 375.35 g/mol. Its IUPAC name is 12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-7,19-dicarbonitrile.

Molecular Properties

Compound Name12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-7,19-dicarbonitrile
PubChem CID147368491
Molecular FormulaC22H9N5O2
Molecular Weight375.35 g/mol
Exact Mass375.08
IUPAC Name12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-7,19-dicarbonitrile
SMILESN#Cc1ccc2[nH]c3c4[nH]c5ccc(C#N)cc5c4c4c(c3c2c1)C(=O)NC4=O
InChIInChI=1S/C22H9N5O2/c23-7-9-1-3-13-11(5-9)15-17-18(22(29)27-21(17)28)16-12-6-10(8-24)2-4-14(12)26-20(16)19(15)25-13/h1-6,25-26H,(H,27,28,29)
InChIKeyDIQHZWMMJUPBGY-UHFFFAOYSA-N
XLogP3.58
TPSA125.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.35
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-7,19-dicarbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-7,19-dicarbonitrile?
The IUPAC name of 12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-7,19-dicarbonitrile (CID 147368491) is 12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-7,19-dicarbonitrile.
What is the SMILES notation for 12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-7,19-dicarbonitrile?
The canonical SMILES for 12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-7,19-dicarbonitrile is N#Cc1ccc2[nH]c3c4[nH]c5ccc(C#N)cc5c4c4c(c3c2c1)C(=O)NC4=O.
What is the InChIKey of 12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-7,19-dicarbonitrile?
The InChIKey is DIQHZWMMJUPBGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H9N5O2/c23-7-9-1-3-13-11(5-9)15-17-18(22(29)27-21(17)28)16-12-6-10(8-24)2-4-14(12)26-20(16)19(15)25-13/h1-6,25-26H,(H,27,28,29).
What are the key properties of 12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-7,19-dicarbonitrile?
12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-7,19-dicarbonitrile has a molecular weight of 375.35 g/mol, XLogP of 3.58, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-7,19-dicarbonitrile is sourced from PubChem (CID 147368491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).