N-[3-(dimethylamino)propyl]-2-(2-methoxyacetyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide

About N-[3-(dimethylamino)propyl]-2-(2-methoxyacetyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide

N-[3-(dimethylamino)propyl]-2-(2-methoxyacetyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide (PubChem CID 155995285) has the molecular formula C23H38N4O3 and a molecular weight of 418.58 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-2-(2-methoxyacetyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide.

Molecular Properties

Compound Name	N-[3-(dimethylamino)propyl]-2-(2-methoxyacetyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
PubChem CID	155995285
Molecular Formula	C23H38N4O3
Molecular Weight	418.58 g/mol
Exact Mass	418.29
IUPAC Name	N-[3-(dimethylamino)propyl]-2-(2-methoxyacetyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
SMILES	COCC(=O)N1CCCCCCCNCc2cc(C(=O)NCCCN(C)C)ccc21
InChI	InChI=1S/C23H38N4O3/c1-26(2)14-9-13-25-23(29)19-10-11-21-20(16-19)17-24-12-7-5-4-6-8-15-27(21)22(28)18-30-3/h10-11,16,24H,4-9,12-15,17-18H2,1-3H3,(H,25,29)
InChIKey	DHSOZFYEJYKEIW-UHFFFAOYSA-N
XLogP	2.40
TPSA	73.91 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	7
Heavy Atoms	30
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.58
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-2-(2-methoxyacetyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?

The IUPAC name of N-[3-(dimethylamino)propyl]-2-(2-methoxyacetyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide (CID 155995285) is N-[3-(dimethylamino)propyl]-2-(2-methoxyacetyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide.

What is the SMILES notation for N-[3-(dimethylamino)propyl]-2-(2-methoxyacetyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?

The canonical SMILES for N-[3-(dimethylamino)propyl]-2-(2-methoxyacetyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide is COCC(=O)N1CCCCCCCNCc2cc(C(=O)NCCCN(C)C)ccc21.

What is the InChIKey of N-[3-(dimethylamino)propyl]-2-(2-methoxyacetyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?

The InChIKey is DHSOZFYEJYKEIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N4O3/c1-26(2)14-9-13-25-23(29)19-10-11-21-20(16-19)17-24-12-7-5-4-6-8-15-27(21)22(28)18-30-3/h10-11,16,24H,4-9,12-15,17-18H2,1-3H3,(H,25,29).

What are the key properties of N-[3-(dimethylamino)propyl]-2-(2-methoxyacetyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?

N-[3-(dimethylamino)propyl]-2-(2-methoxyacetyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide has a molecular weight of 418.58 g/mol, XLogP of 2.40, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(dimethylamino)propyl]-2-(2-methoxyacetyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide is sourced from PubChem (CID 155995285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).