2-methyl-1-[10-(3-phenylpropanoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one

C27H36N2O2 — CID 110074393

IUPAC2-methyl-1-[10-(3-phenylpropanoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one
SMILESCC(C)C(=O)N1CCCCCCCN(C(=O)CCc2ccccc2)Cc2ccccc21
InChIInChI=1S/C27H36N2O2/c1-22(2)27(31)29-20-12-5-3-4-11-19-28(21-24-15-9-10-16-25(24)29)26(30)18-17-23-13-7-6-8-14-23/h6-10,13-16,22H,3-5,11-12,17-21H2,1-2H3
InChIKeyXDCNJJVGCDHAPA-UHFFFAOYSA-N
MW420.60 g/mol
LogP5.60
Rot. Bonds4

About 2-methyl-1-[10-(3-phenylpropanoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one

2-methyl-1-[10-(3-phenylpropanoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one (PubChem CID 110074393) has the molecular formula C27H36N2O2 and a molecular weight of 420.60 g/mol. Its IUPAC name is 2-methyl-1-[10-(3-phenylpropanoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[10-(3-phenylpropanoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one
PubChem CID110074393
Molecular FormulaC27H36N2O2
Molecular Weight420.60 g/mol
Exact Mass420.28
IUPAC Name2-methyl-1-[10-(3-phenylpropanoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one
SMILESCC(C)C(=O)N1CCCCCCCN(C(=O)CCc2ccccc2)Cc2ccccc21
InChIInChI=1S/C27H36N2O2/c1-22(2)27(31)29-20-12-5-3-4-11-19-28(21-24-15-9-10-16-25(24)29)26(30)18-17-23-13-7-6-8-14-23/h6-10,13-16,22H,3-5,11-12,17-21H2,1-2H3
InChIKeyXDCNJJVGCDHAPA-UHFFFAOYSA-N
XLogP5.60
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.60
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-acetyl-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-3-phenylpropan-1-one
CID 133066062
(2S)-2-amino-1-[2-(2-methylpropanoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]butan-1-one
CID 133067228
1-[10-[4-(aminomethyl)benzoyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-2-methylpropan-1-one
CID 110063741
1-[10-[2-(4-fluoro-2-methylphenyl)acetyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-2-methylpropan-1-one
CID 110074386
4-[3-(2-acetyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-3-oxopropyl]-N-methylbenzenesulfonamide
CID 110063764
1-[10-(3,5-dichlorobenzoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-2-methylpropan-1-one
CID 133067176
4-[2-[2-(2-methylpropanoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-2-oxoethoxy]benzenesulfonamide
CID 110074392
1-[6-[(4-chlorophenyl)methyl]-2-(cyclopropanecarbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-3-phenylpropan-1-one
CID 110068176
1-[10-[(3-fluorophenyl)methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-2-methylpropan-1-one
CID 110074906
1-[10-(3-bromobenzoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-2-methylpropan-1-one
CID 133067306
1-[2-(2-methoxyacetyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-11-yl]butan-1-one
CID 110063972
1-[10-(cyclohexanecarbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-3-methylbutan-1-one
CID 133066044

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[10-(3-phenylpropanoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[10-(3-phenylpropanoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one (CID 110074393) is 2-methyl-1-[10-(3-phenylpropanoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[10-(3-phenylpropanoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[10-(3-phenylpropanoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one is CC(C)C(=O)N1CCCCCCCN(C(=O)CCc2ccccc2)Cc2ccccc21.
What is the InChIKey of 2-methyl-1-[10-(3-phenylpropanoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one?
The InChIKey is XDCNJJVGCDHAPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O2/c1-22(2)27(31)29-20-12-5-3-4-11-19-28(21-24-15-9-10-16-25(24)29)26(30)18-17-23-13-7-6-8-14-23/h6-10,13-16,22H,3-5,11-12,17-21H2,1-2H3.
What are the key properties of 2-methyl-1-[10-(3-phenylpropanoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one?
2-methyl-1-[10-(3-phenylpropanoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one has a molecular weight of 420.60 g/mol, XLogP of 5.60, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[10-(3-phenylpropanoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one is sourced from PubChem (CID 110074393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).