N-[4-(4-methoxyphenyl)-3-oxo-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),5,7,10,12-pentaen-7-yl]benzamide

C22H16N6O3 — CID 42626221

IUPACN-[4-(4-methoxyphenyl)-3-oxo-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),5,7,10,12-pentaen-7-yl]benzamide
SMILESCOc1ccc(-n2nc3c(NC(=O)c4ccccc4)nc4ncccc4n3c2=O)cc1
InChIInChI=1S/C22H16N6O3/c1-31-16-11-9-15(10-12-16)28-22(30)27-17-8-5-13-23-18(17)24-19(20(27)26-28)25-21(29)14-6-3-2-4-7-14/h2-13H,1H3,(H,23,24,25,29)
InChIKeyZUQSIVIEDRMHRP-UHFFFAOYSA-N
MW412.41 g/mol
LogP2.69
Rot. Bonds4

About N-[4-(4-methoxyphenyl)-3-oxo-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),5,7,10,12-pentaen-7-yl]benzamide

N-[4-(4-methoxyphenyl)-3-oxo-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),5,7,10,12-pentaen-7-yl]benzamide (PubChem CID 42626221) has the molecular formula C22H16N6O3 and a molecular weight of 412.41 g/mol. Its IUPAC name is N-[4-(4-methoxyphenyl)-3-oxo-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),5,7,10,12-pentaen-7-yl]benzamide.

Molecular Properties

Compound NameN-[4-(4-methoxyphenyl)-3-oxo-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),5,7,10,12-pentaen-7-yl]benzamide
PubChem CID42626221
Molecular FormulaC22H16N6O3
Molecular Weight412.41 g/mol
Exact Mass412.13
IUPAC NameN-[4-(4-methoxyphenyl)-3-oxo-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),5,7,10,12-pentaen-7-yl]benzamide
SMILESCOc1ccc(-n2nc3c(NC(=O)c4ccccc4)nc4ncccc4n3c2=O)cc1
InChIInChI=1S/C22H16N6O3/c1-31-16-11-9-15(10-12-16)28-22(30)27-17-8-5-13-23-18(17)24-19(20(27)26-28)25-21(29)14-6-3-2-4-7-14/h2-13H,1H3,(H,23,24,25,29)
InChIKeyZUQSIVIEDRMHRP-UHFFFAOYSA-N
XLogP2.69
TPSA103.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.41
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[4-(4-methoxyphenyl)-3-oxo-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),5,7,10,12-pentaen-7-yl]benzamide with MolForge

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Related Compounds

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4-iodo-N-(2-(4-(methoxyphenyl)-1-piperazinyl)ethyl)-N-2-pyridinylbenzamide
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N-[6-(Cyclohexanecarbonyl-amino)-pyridin-3-yl]-3-methoxy-benzamide
CID 1452688
N-[6-(cyclopropanecarbonylamino)pyridin-3-yl]-3-methoxybenzamide
CID 1452890
4-Methoxy-N-(5-phenylacetylamino-pyridin-2-yl)-benzamide
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3-[(2-Methoxy-benzoyl)-hydrazono]-N-pyridin-2-yl-butyramide
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3-[(4-Methoxyphenyl)amino]-2-pyridin-3-ylisoindolin-1-one
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3-pyridinecarboxamide, 2-[(4-methoxyphenyl)amino]-N-phenyl-
CID 713015

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methoxyphenyl)-3-oxo-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),5,7,10,12-pentaen-7-yl]benzamide?
The IUPAC name of N-[4-(4-methoxyphenyl)-3-oxo-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),5,7,10,12-pentaen-7-yl]benzamide (CID 42626221) is N-[4-(4-methoxyphenyl)-3-oxo-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),5,7,10,12-pentaen-7-yl]benzamide.
What is the SMILES notation for N-[4-(4-methoxyphenyl)-3-oxo-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),5,7,10,12-pentaen-7-yl]benzamide?
The canonical SMILES for N-[4-(4-methoxyphenyl)-3-oxo-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),5,7,10,12-pentaen-7-yl]benzamide is COc1ccc(-n2nc3c(NC(=O)c4ccccc4)nc4ncccc4n3c2=O)cc1.
What is the InChIKey of N-[4-(4-methoxyphenyl)-3-oxo-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),5,7,10,12-pentaen-7-yl]benzamide?
The InChIKey is ZUQSIVIEDRMHRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N6O3/c1-31-16-11-9-15(10-12-16)28-22(30)27-17-8-5-13-23-18(17)24-19(20(27)26-28)25-21(29)14-6-3-2-4-7-14/h2-13H,1H3,(H,23,24,25,29).
What are the key properties of N-[4-(4-methoxyphenyl)-3-oxo-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),5,7,10,12-pentaen-7-yl]benzamide?
N-[4-(4-methoxyphenyl)-3-oxo-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),5,7,10,12-pentaen-7-yl]benzamide has a molecular weight of 412.41 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methoxyphenyl)-3-oxo-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),5,7,10,12-pentaen-7-yl]benzamide is sourced from PubChem (CID 42626221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).