4-methyl-N-[(3,10,12-trimethyl-11-oxo-8,12-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaen-10-yl)methyl]benzamide

C27H25N3O2 — CID 176892431

IUPAC4-methyl-N-[(3,10,12-trimethyl-11-oxo-8,12-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaen-10-yl)methyl]benzamide
SMILESCc1ccc(C(=O)NCC2(C)C(=O)N(C)c3cccc4c3c2nc2cccc(C)c24)cc1
InChIInChI=1S/C27H25N3O2/c1-16-11-13-18(14-12-16)25(31)28-15-27(3)24-23-19(8-6-10-21(23)30(4)26(27)32)22-17(2)7-5-9-20(22)29-24/h5-14H,15H2,1-4H3,(H,28,31)
InChIKeyVTWJNRBFJRTJSQ-UHFFFAOYSA-N
MW423.52 g/mol
LogP4.67
Rot. Bonds3

About 4-methyl-N-[(3,10,12-trimethyl-11-oxo-8,12-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaen-10-yl)methyl]benzamide

4-methyl-N-[(3,10,12-trimethyl-11-oxo-8,12-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaen-10-yl)methyl]benzamide (PubChem CID 176892431) has the molecular formula C27H25N3O2 and a molecular weight of 423.52 g/mol. Its IUPAC name is 4-methyl-N-[(3,10,12-trimethyl-11-oxo-8,12-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaen-10-yl)methyl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[(3,10,12-trimethyl-11-oxo-8,12-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaen-10-yl)methyl]benzamide
PubChem CID176892431
Molecular FormulaC27H25N3O2
Molecular Weight423.52 g/mol
Exact Mass423.19
IUPAC Name4-methyl-N-[(3,10,12-trimethyl-11-oxo-8,12-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaen-10-yl)methyl]benzamide
SMILESCc1ccc(C(=O)NCC2(C)C(=O)N(C)c3cccc4c3c2nc2cccc(C)c24)cc1
InChIInChI=1S/C27H25N3O2/c1-16-11-13-18(14-12-16)25(31)28-15-27(3)24-23-19(8-6-10-21(23)30(4)26(27)32)22-17(2)7-5-9-20(22)29-24/h5-14H,15H2,1-4H3,(H,28,31)
InChIKeyVTWJNRBFJRTJSQ-UHFFFAOYSA-N
XLogP4.67
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(3,10,12-trimethyl-11-oxo-8,12-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaen-10-yl)methyl]benzamide?
The IUPAC name of 4-methyl-N-[(3,10,12-trimethyl-11-oxo-8,12-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaen-10-yl)methyl]benzamide (CID 176892431) is 4-methyl-N-[(3,10,12-trimethyl-11-oxo-8,12-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaen-10-yl)methyl]benzamide.
What is the SMILES notation for 4-methyl-N-[(3,10,12-trimethyl-11-oxo-8,12-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaen-10-yl)methyl]benzamide?
The canonical SMILES for 4-methyl-N-[(3,10,12-trimethyl-11-oxo-8,12-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaen-10-yl)methyl]benzamide is Cc1ccc(C(=O)NCC2(C)C(=O)N(C)c3cccc4c3c2nc2cccc(C)c24)cc1.
What is the InChIKey of 4-methyl-N-[(3,10,12-trimethyl-11-oxo-8,12-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaen-10-yl)methyl]benzamide?
The InChIKey is VTWJNRBFJRTJSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O2/c1-16-11-13-18(14-12-16)25(31)28-15-27(3)24-23-19(8-6-10-21(23)30(4)26(27)32)22-17(2)7-5-9-20(22)29-24/h5-14H,15H2,1-4H3,(H,28,31).
What are the key properties of 4-methyl-N-[(3,10,12-trimethyl-11-oxo-8,12-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaen-10-yl)methyl]benzamide?
4-methyl-N-[(3,10,12-trimethyl-11-oxo-8,12-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaen-10-yl)methyl]benzamide has a molecular weight of 423.52 g/mol, XLogP of 4.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(3,10,12-trimethyl-11-oxo-8,12-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaen-10-yl)methyl]benzamide is sourced from PubChem (CID 176892431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).