2-(2-methylpropanoyl)-N-[(3,4,5-trimethoxyphenyl)methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide

C29H41N3O5 — CID 155995485

IUPAC2-(2-methylpropanoyl)-N-[(3,4,5-trimethoxyphenyl)methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
SMILESCOc1cc(CNC(=O)c2ccc3c(c2)CNCCCCCCCN3C(=O)C(C)C)cc(OC)c1OC
InChIInChI=1S/C29H41N3O5/c1-20(2)29(34)32-14-10-8-6-7-9-13-30-19-23-17-22(11-12-24(23)32)28(33)31-18-21-15-25(35-3)27(37-5)26(16-21)36-4/h11-12,15-17,20,30H,6-10,13-14,18-19H2,1-5H3,(H,31,33)
InChIKeyCCWUJODFTDVGIU-UHFFFAOYSA-N
MW511.66 g/mol
LogP4.69
Rot. Bonds7

About 2-(2-methylpropanoyl)-N-[(3,4,5-trimethoxyphenyl)methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide

2-(2-methylpropanoyl)-N-[(3,4,5-trimethoxyphenyl)methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide (PubChem CID 155995485) has the molecular formula C29H41N3O5 and a molecular weight of 511.66 g/mol. Its IUPAC name is 2-(2-methylpropanoyl)-N-[(3,4,5-trimethoxyphenyl)methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide.

Molecular Properties

Compound Name2-(2-methylpropanoyl)-N-[(3,4,5-trimethoxyphenyl)methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
PubChem CID155995485
Molecular FormulaC29H41N3O5
Molecular Weight511.66 g/mol
Exact Mass511.30
IUPAC Name2-(2-methylpropanoyl)-N-[(3,4,5-trimethoxyphenyl)methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
SMILESCOc1cc(CNC(=O)c2ccc3c(c2)CNCCCCCCCN3C(=O)C(C)C)cc(OC)c1OC
InChIInChI=1S/C29H41N3O5/c1-20(2)29(34)32-14-10-8-6-7-9-13-30-19-23-17-22(11-12-24(23)32)28(33)31-18-21-15-25(35-3)27(37-5)26(16-21)36-4/h11-12,15-17,20,30H,6-10,13-14,18-19H2,1-5H3,(H,31,33)
InChIKeyCCWUJODFTDVGIU-UHFFFAOYSA-N
XLogP4.69
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.66
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-methoxyphenyl)methyl]-2-(2-methylpropanoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 155995484
N-[(4-methylphenyl)methyl]-2-(2-methylpropanoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 155995487
N-[(3,4-dimethoxyphenyl)methyl]-2-(2-methoxyacetyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 155995230
N-(3-methylbutyl)-2-(2-methylpropanoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 155995499
2-(2-methylpropanoyl)-N-[2-(4-sulfamoylphenyl)ethyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 155995504
N-[(3,5-dimethoxyphenyl)methyl]-2-(pyridine-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 155995318
2-(2-methylpropanoyl)-N-(2-pyridin-2-ylethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 155995514
2-(2-methoxyacetyl)-N-[[2-(methoxymethyl)phenyl]methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 155995216
N-[2-(diethylamino)-2-(4-methylphenyl)ethyl]-2-(2-methylpropanoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 155995513
2-(2-methoxyacetyl)-N-[[3-(2-methoxyethoxy)phenyl]methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 155995217
N-[3-(dimethylamino)propyl]-2-(2-methoxyacetyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 155995285
2-acetyl-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-10-propan-2-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 110066777

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropanoyl)-N-[(3,4,5-trimethoxyphenyl)methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?
The IUPAC name of 2-(2-methylpropanoyl)-N-[(3,4,5-trimethoxyphenyl)methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide (CID 155995485) is 2-(2-methylpropanoyl)-N-[(3,4,5-trimethoxyphenyl)methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide.
What is the SMILES notation for 2-(2-methylpropanoyl)-N-[(3,4,5-trimethoxyphenyl)methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?
The canonical SMILES for 2-(2-methylpropanoyl)-N-[(3,4,5-trimethoxyphenyl)methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide is COc1cc(CNC(=O)c2ccc3c(c2)CNCCCCCCCN3C(=O)C(C)C)cc(OC)c1OC.
What is the InChIKey of 2-(2-methylpropanoyl)-N-[(3,4,5-trimethoxyphenyl)methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?
The InChIKey is CCWUJODFTDVGIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N3O5/c1-20(2)29(34)32-14-10-8-6-7-9-13-30-19-23-17-22(11-12-24(23)32)28(33)31-18-21-15-25(35-3)27(37-5)26(16-21)36-4/h11-12,15-17,20,30H,6-10,13-14,18-19H2,1-5H3,(H,31,33).
What are the key properties of 2-(2-methylpropanoyl)-N-[(3,4,5-trimethoxyphenyl)methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?
2-(2-methylpropanoyl)-N-[(3,4,5-trimethoxyphenyl)methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide has a molecular weight of 511.66 g/mol, XLogP of 4.69, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropanoyl)-N-[(3,4,5-trimethoxyphenyl)methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide is sourced from PubChem (CID 155995485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).