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

C27H37N3O2 — CID 155995487

IUPACN-[(4-methylphenyl)methyl]-2-(2-methylpropanoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
SMILESCc1ccc(CNC(=O)c2ccc3c(c2)CNCCCCCCCN3C(=O)C(C)C)cc1
InChIInChI=1S/C27H37N3O2/c1-20(2)27(32)30-16-8-6-4-5-7-15-28-19-24-17-23(13-14-25(24)30)26(31)29-18-22-11-9-21(3)10-12-22/h9-14,17,20,28H,4-8,15-16,18-19H2,1-3H3,(H,29,31)
InChIKeyHTQLDIWSTICMBW-UHFFFAOYSA-N
MW435.61 g/mol
LogP4.97
Rot. Bonds4

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

N-[(4-methylphenyl)methyl]-2-(2-methylpropanoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide (PubChem CID 155995487) has the molecular formula C27H37N3O2 and a molecular weight of 435.61 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-2-(2-methylpropanoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-2-(2-methylpropanoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
PubChem CID155995487
Molecular FormulaC27H37N3O2
Molecular Weight435.61 g/mol
Exact Mass435.29
IUPAC NameN-[(4-methylphenyl)methyl]-2-(2-methylpropanoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
SMILESCc1ccc(CNC(=O)c2ccc3c(c2)CNCCCCCCCN3C(=O)C(C)C)cc1
InChIInChI=1S/C27H37N3O2/c1-20(2)27(32)30-16-8-6-4-5-7-15-28-19-24-17-23(13-14-25(24)30)26(31)29-18-22-11-9-21(3)10-12-22/h9-14,17,20,28H,4-8,15-16,18-19H2,1-3H3,(H,29,31)
InChIKeyHTQLDIWSTICMBW-UHFFFAOYSA-N
XLogP4.97
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.61
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[(4-methylphenyl)methyl]-2-(2-methylpropanoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
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
N-(3-methylbutyl)-2-(2-methylpropanoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 155995499
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-methylpropanoyl)-N-[2-(4-sulfamoylphenyl)ethyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 155995504
2-(2-methylpropanoyl)-N-(2-pyridin-2-ylethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 155995514
N-[(3,4-dimethoxyphenyl)methyl]-2-(2-methoxyacetyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 155995230
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-methoxyacetyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 155995260
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
1-[14-[3-(hydroxymethyl)piperidine-1-carbonyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]-2-methylpropan-1-one
CID 155995543
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

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]-2-(2-methylpropanoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?
The IUPAC name of N-[(4-methylphenyl)methyl]-2-(2-methylpropanoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide (CID 155995487) is N-[(4-methylphenyl)methyl]-2-(2-methylpropanoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide.
What is the SMILES notation for N-[(4-methylphenyl)methyl]-2-(2-methylpropanoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?
The canonical SMILES for N-[(4-methylphenyl)methyl]-2-(2-methylpropanoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide is Cc1ccc(CNC(=O)c2ccc3c(c2)CNCCCCCCCN3C(=O)C(C)C)cc1.
What is the InChIKey of N-[(4-methylphenyl)methyl]-2-(2-methylpropanoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?
The InChIKey is HTQLDIWSTICMBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O2/c1-20(2)27(32)30-16-8-6-4-5-7-15-28-19-24-17-23(13-14-25(24)30)26(31)29-18-22-11-9-21(3)10-12-22/h9-14,17,20,28H,4-8,15-16,18-19H2,1-3H3,(H,29,31).
What are the key properties of N-[(4-methylphenyl)methyl]-2-(2-methylpropanoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?
N-[(4-methylphenyl)methyl]-2-(2-methylpropanoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide has a molecular weight of 435.61 g/mol, XLogP of 4.97, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]-2-(2-methylpropanoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide is sourced from PubChem (CID 155995487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).