N-methyl-12-(3-methylbenzoyl)-2-oxo-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-triene-17-carboxamide

C28H35N3O4 — CID 110069369

IUPACN-methyl-12-(3-methylbenzoyl)-2-oxo-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-triene-17-carboxamide
SMILESCNC(=O)C12CCCCN(C(=O)c3cccc(C)c3)CCOc3ccccc3C(=O)N(CC1)CC2
InChIInChI=1S/C28H35N3O4/c1-21-8-7-9-22(20-21)25(32)30-15-6-5-12-28(27(34)29-2)13-16-31(17-14-28)26(33)23-10-3-4-11-24(23)35-19-18-30/h3-4,7-11,20H,5-6,12-19H2,1-2H3,(H,29,34)
InChIKeyHEPROJGPCLWPTE-UHFFFAOYSA-N
MW477.61 g/mol
LogP3.67
Rot. Bonds2

About N-methyl-12-(3-methylbenzoyl)-2-oxo-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-triene-17-carboxamide

N-methyl-12-(3-methylbenzoyl)-2-oxo-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-triene-17-carboxamide (PubChem CID 110069369) has the molecular formula C28H35N3O4 and a molecular weight of 477.61 g/mol. Its IUPAC name is N-methyl-12-(3-methylbenzoyl)-2-oxo-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-triene-17-carboxamide.

Molecular Properties

Compound NameN-methyl-12-(3-methylbenzoyl)-2-oxo-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-triene-17-carboxamide
PubChem CID110069369
Molecular FormulaC28H35N3O4
Molecular Weight477.61 g/mol
Exact Mass477.26
IUPAC NameN-methyl-12-(3-methylbenzoyl)-2-oxo-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-triene-17-carboxamide
SMILESCNC(=O)C12CCCCN(C(=O)c3cccc(C)c3)CCOc3ccccc3C(=O)N(CC1)CC2
InChIInChI=1S/C28H35N3O4/c1-21-8-7-9-22(20-21)25(32)30-15-6-5-12-28(27(34)29-2)13-16-31(17-14-28)26(33)23-10-3-4-11-24(23)35-19-18-30/h3-4,7-11,20H,5-6,12-19H2,1-2H3,(H,29,34)
InChIKeyHEPROJGPCLWPTE-UHFFFAOYSA-N
XLogP3.67
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-12-(3-methylbenzoyl)-2-oxo-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-triene-17-carboxamide?
The IUPAC name of N-methyl-12-(3-methylbenzoyl)-2-oxo-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-triene-17-carboxamide (CID 110069369) is N-methyl-12-(3-methylbenzoyl)-2-oxo-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-triene-17-carboxamide.
What is the SMILES notation for N-methyl-12-(3-methylbenzoyl)-2-oxo-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-triene-17-carboxamide?
The canonical SMILES for N-methyl-12-(3-methylbenzoyl)-2-oxo-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-triene-17-carboxamide is CNC(=O)C12CCCCN(C(=O)c3cccc(C)c3)CCOc3ccccc3C(=O)N(CC1)CC2.
What is the InChIKey of N-methyl-12-(3-methylbenzoyl)-2-oxo-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-triene-17-carboxamide?
The InChIKey is HEPROJGPCLWPTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O4/c1-21-8-7-9-22(20-21)25(32)30-15-6-5-12-28(27(34)29-2)13-16-31(17-14-28)26(33)23-10-3-4-11-24(23)35-19-18-30/h3-4,7-11,20H,5-6,12-19H2,1-2H3,(H,29,34).
What are the key properties of N-methyl-12-(3-methylbenzoyl)-2-oxo-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-triene-17-carboxamide?
N-methyl-12-(3-methylbenzoyl)-2-oxo-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-triene-17-carboxamide has a molecular weight of 477.61 g/mol, XLogP of 3.67, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-12-(3-methylbenzoyl)-2-oxo-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-triene-17-carboxamide is sourced from PubChem (CID 110069369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).