N-(4-methylphenyl)-10,19-dioxo-1,4,11-triazapentacyclo[10.7.0.02,9.04,8.013,18]nonadeca-2,8,11,13,15,17-hexaene-3-carboxamide

C24H18N4O3 — CID 45112657

IUPACN-(4-methylphenyl)-10,19-dioxo-1,4,11-triazapentacyclo[10.7.0.02,9.04,8.013,18]nonadeca-2,8,11,13,15,17-hexaene-3-carboxamide
SMILESCc1ccc(NC(=O)c2c3c(c4n2CCC4)c(=O)nc2n3C(=O)c3ccccc3-2)cc1
InChIInChI=1S/C24H18N4O3/c1-13-8-10-14(11-9-13)25-23(30)20-19-18(17-7-4-12-27(17)20)22(29)26-21-15-5-2-3-6-16(15)24(31)28(19)21/h2-3,5-6,8-11H,4,7,12H2,1H3,(H,25,30)
InChIKeyXOQQOZWEOCFMQA-UHFFFAOYSA-N
MW410.43 g/mol
LogP3.37
Rot. Bonds2

About N-(4-methylphenyl)-10,19-dioxo-1,4,11-triazapentacyclo[10.7.0.02,9.04,8.013,18]nonadeca-2,8,11,13,15,17-hexaene-3-carboxamide

N-(4-methylphenyl)-10,19-dioxo-1,4,11-triazapentacyclo[10.7.0.02,9.04,8.013,18]nonadeca-2,8,11,13,15,17-hexaene-3-carboxamide (PubChem CID 45112657) has the molecular formula C24H18N4O3 and a molecular weight of 410.43 g/mol. Its IUPAC name is N-(4-methylphenyl)-10,19-dioxo-1,4,11-triazapentacyclo[10.7.0.02,9.04,8.013,18]nonadeca-2,8,11,13,15,17-hexaene-3-carboxamide.

Molecular Properties

Compound NameN-(4-methylphenyl)-10,19-dioxo-1,4,11-triazapentacyclo[10.7.0.02,9.04,8.013,18]nonadeca-2,8,11,13,15,17-hexaene-3-carboxamide
PubChem CID45112657
Molecular FormulaC24H18N4O3
Molecular Weight410.43 g/mol
Exact Mass410.14
IUPAC NameN-(4-methylphenyl)-10,19-dioxo-1,4,11-triazapentacyclo[10.7.0.02,9.04,8.013,18]nonadeca-2,8,11,13,15,17-hexaene-3-carboxamide
SMILESCc1ccc(NC(=O)c2c3c(c4n2CCC4)c(=O)nc2n3C(=O)c3ccccc3-2)cc1
InChIInChI=1S/C24H18N4O3/c1-13-8-10-14(11-9-13)25-23(30)20-19-18(17-7-4-12-27(17)20)22(29)26-21-15-5-2-3-6-16(15)24(31)28(19)21/h2-3,5-6,8-11H,4,7,12H2,1H3,(H,25,30)
InChIKeyXOQQOZWEOCFMQA-UHFFFAOYSA-N
XLogP3.37
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(4-methylphenyl)-10,19-dioxo-1,4,11-triazapentacyclo[10.7.0.02,9.04,8.013,18]nonadeca-2,8,11,13,15,17-hexaene-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-10,19-dioxo-1,4,11-triazapentacyclo[10.7.0.02,9.04,8.013,18]nonadeca-2,8,11,13,15,17-hexaene-3-carboxamide?
The IUPAC name of N-(4-methylphenyl)-10,19-dioxo-1,4,11-triazapentacyclo[10.7.0.02,9.04,8.013,18]nonadeca-2,8,11,13,15,17-hexaene-3-carboxamide (CID 45112657) is N-(4-methylphenyl)-10,19-dioxo-1,4,11-triazapentacyclo[10.7.0.02,9.04,8.013,18]nonadeca-2,8,11,13,15,17-hexaene-3-carboxamide.
What is the SMILES notation for N-(4-methylphenyl)-10,19-dioxo-1,4,11-triazapentacyclo[10.7.0.02,9.04,8.013,18]nonadeca-2,8,11,13,15,17-hexaene-3-carboxamide?
The canonical SMILES for N-(4-methylphenyl)-10,19-dioxo-1,4,11-triazapentacyclo[10.7.0.02,9.04,8.013,18]nonadeca-2,8,11,13,15,17-hexaene-3-carboxamide is Cc1ccc(NC(=O)c2c3c(c4n2CCC4)c(=O)nc2n3C(=O)c3ccccc3-2)cc1.
What is the InChIKey of N-(4-methylphenyl)-10,19-dioxo-1,4,11-triazapentacyclo[10.7.0.02,9.04,8.013,18]nonadeca-2,8,11,13,15,17-hexaene-3-carboxamide?
The InChIKey is XOQQOZWEOCFMQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O3/c1-13-8-10-14(11-9-13)25-23(30)20-19-18(17-7-4-12-27(17)20)22(29)26-21-15-5-2-3-6-16(15)24(31)28(19)21/h2-3,5-6,8-11H,4,7,12H2,1H3,(H,25,30).
What are the key properties of N-(4-methylphenyl)-10,19-dioxo-1,4,11-triazapentacyclo[10.7.0.02,9.04,8.013,18]nonadeca-2,8,11,13,15,17-hexaene-3-carboxamide?
N-(4-methylphenyl)-10,19-dioxo-1,4,11-triazapentacyclo[10.7.0.02,9.04,8.013,18]nonadeca-2,8,11,13,15,17-hexaene-3-carboxamide has a molecular weight of 410.43 g/mol, XLogP of 3.37, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-10,19-dioxo-1,4,11-triazapentacyclo[10.7.0.02,9.04,8.013,18]nonadeca-2,8,11,13,15,17-hexaene-3-carboxamide is sourced from PubChem (CID 45112657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).