N-[3-[5-[(4-methoxyphenyl)methyl]-10,12-dioxo-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-3-yl]phenyl]benzamide

C37H29N5O4 — CID 59507215

IUPACN-[3-[5-[(4-methoxyphenyl)methyl]-10,12-dioxo-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-3-yl]phenyl]benzamide
SMILESCOc1ccc(Cn2nc(-c3cccc(NC(=O)c4ccccc4)c3)c3c4c(cnc32)C(=O)N(CCc2ccccc2)C4=O)cc1
InChIInChI=1S/C37H29N5O4/c1-46-29-17-15-25(16-18-29)23-42-34-32(31-30(22-38-34)36(44)41(37(31)45)20-19-24-9-4-2-5-10-24)33(40-42)27-13-8-14-28(21-27)39-35(43)26-11-6-3-7-12-26/h2-18,21-22H,19-20,23H2,1H3,(H,39,43)
InChIKeySPXSSEBZMLOQNO-UHFFFAOYSA-N
MW607.67 g/mol
LogP6.25
Rot. Bonds9

About N-[3-[5-[(4-methoxyphenyl)methyl]-10,12-dioxo-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-3-yl]phenyl]benzamide

N-[3-[5-[(4-methoxyphenyl)methyl]-10,12-dioxo-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-3-yl]phenyl]benzamide (PubChem CID 59507215) has the molecular formula C37H29N5O4 and a molecular weight of 607.67 g/mol. Its IUPAC name is N-[3-[5-[(4-methoxyphenyl)methyl]-10,12-dioxo-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-3-yl]phenyl]benzamide.

Molecular Properties

Compound NameN-[3-[5-[(4-methoxyphenyl)methyl]-10,12-dioxo-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-3-yl]phenyl]benzamide
PubChem CID59507215
Molecular FormulaC37H29N5O4
Molecular Weight607.67 g/mol
Exact Mass607.22
IUPAC NameN-[3-[5-[(4-methoxyphenyl)methyl]-10,12-dioxo-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-3-yl]phenyl]benzamide
SMILESCOc1ccc(Cn2nc(-c3cccc(NC(=O)c4ccccc4)c3)c3c4c(cnc32)C(=O)N(CCc2ccccc2)C4=O)cc1
InChIInChI=1S/C37H29N5O4/c1-46-29-17-15-25(16-18-29)23-42-34-32(31-30(22-38-34)36(44)41(37(31)45)20-19-24-9-4-2-5-10-24)33(40-42)27-13-8-14-28(21-27)39-35(43)26-11-6-3-7-12-26/h2-18,21-22H,19-20,23H2,1H3,(H,39,43)
InChIKeySPXSSEBZMLOQNO-UHFFFAOYSA-N
XLogP6.25
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.67
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[3-[5-[(4-methoxyphenyl)methyl]-10,12-dioxo-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-3-yl]phenyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[(4-methoxyphenyl)methyl]-10,12-dioxo-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-3-yl]phenyl]benzamide?
The IUPAC name of N-[3-[5-[(4-methoxyphenyl)methyl]-10,12-dioxo-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-3-yl]phenyl]benzamide (CID 59507215) is N-[3-[5-[(4-methoxyphenyl)methyl]-10,12-dioxo-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-3-yl]phenyl]benzamide.
What is the SMILES notation for N-[3-[5-[(4-methoxyphenyl)methyl]-10,12-dioxo-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-3-yl]phenyl]benzamide?
The canonical SMILES for N-[3-[5-[(4-methoxyphenyl)methyl]-10,12-dioxo-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-3-yl]phenyl]benzamide is COc1ccc(Cn2nc(-c3cccc(NC(=O)c4ccccc4)c3)c3c4c(cnc32)C(=O)N(CCc2ccccc2)C4=O)cc1.
What is the InChIKey of N-[3-[5-[(4-methoxyphenyl)methyl]-10,12-dioxo-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-3-yl]phenyl]benzamide?
The InChIKey is SPXSSEBZMLOQNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H29N5O4/c1-46-29-17-15-25(16-18-29)23-42-34-32(31-30(22-38-34)36(44)41(37(31)45)20-19-24-9-4-2-5-10-24)33(40-42)27-13-8-14-28(21-27)39-35(43)26-11-6-3-7-12-26/h2-18,21-22H,19-20,23H2,1H3,(H,39,43).
What are the key properties of N-[3-[5-[(4-methoxyphenyl)methyl]-10,12-dioxo-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-3-yl]phenyl]benzamide?
N-[3-[5-[(4-methoxyphenyl)methyl]-10,12-dioxo-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-3-yl]phenyl]benzamide has a molecular weight of 607.67 g/mol, XLogP of 6.25, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[(4-methoxyphenyl)methyl]-10,12-dioxo-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-3-yl]phenyl]benzamide is sourced from PubChem (CID 59507215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).