2-acetyl-N-(2-hydroxyethyl)-N-methyl-10-(pyridin-3-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide

C26H36N4O3 — CID 110069546

IUPAC2-acetyl-N-(2-hydroxyethyl)-N-methyl-10-(pyridin-3-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
SMILESCC(=O)N1CCCCCCCN(Cc2cccnc2)Cc2cc(C(=O)N(C)CCO)ccc21
InChIInChI=1S/C26H36N4O3/c1-21(32)30-14-7-5-3-4-6-13-29(19-22-9-8-12-27-18-22)20-24-17-23(10-11-25(24)30)26(33)28(2)15-16-31/h8-12,17-18,31H,3-7,13-16,19-20H2,1-2H3
InChIKeyKDTMTWXHPQTFAZ-UHFFFAOYSA-N
MW452.60 g/mol
LogP3.47
Rot. Bonds5

About 2-acetyl-N-(2-hydroxyethyl)-N-methyl-10-(pyridin-3-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide

2-acetyl-N-(2-hydroxyethyl)-N-methyl-10-(pyridin-3-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide (PubChem CID 110069546) has the molecular formula C26H36N4O3 and a molecular weight of 452.60 g/mol. Its IUPAC name is 2-acetyl-N-(2-hydroxyethyl)-N-methyl-10-(pyridin-3-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide.

Molecular Properties

Compound Name2-acetyl-N-(2-hydroxyethyl)-N-methyl-10-(pyridin-3-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
PubChem CID110069546
Molecular FormulaC26H36N4O3
Molecular Weight452.60 g/mol
Exact Mass452.28
IUPAC Name2-acetyl-N-(2-hydroxyethyl)-N-methyl-10-(pyridin-3-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
SMILESCC(=O)N1CCCCCCCN(Cc2cccnc2)Cc2cc(C(=O)N(C)CCO)ccc21
InChIInChI=1S/C26H36N4O3/c1-21(32)30-14-7-5-3-4-6-13-29(19-22-9-8-12-27-18-22)20-24-17-23(10-11-25(24)30)26(33)28(2)15-16-31/h8-12,17-18,31H,3-7,13-16,19-20H2,1-2H3
InChIKeyKDTMTWXHPQTFAZ-UHFFFAOYSA-N
XLogP3.47
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-acetyl-N-(2-hydroxyethyl)-N-methyl-10-(pyridin-3-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide with MolForge

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Related Compounds

1-[14-[4-(2-hydroxyethyl)piperidine-1-carbonyl]-10-(pyridin-3-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone
CID 110069553
2-acetyl-N-(3-chlorophenyl)-10-(pyridin-3-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 110075812
2-acetyl-N-[(3,4-dimethoxyphenyl)methyl]-10-(pyridin-3-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 110067004
2-acetyl-N-[3-(2-methylimidazol-1-yl)propyl]-10-(pyridin-3-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 110067046
2-acetyl-N-(4-methoxyphenyl)sulfonyl-10-(pyridin-3-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 155992309
2-acetyl-N-[[3-(2-methylpropyl)-1,2-oxazol-4-yl]methyl]-10-(pyridin-3-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 110066999
2-acetyl-N-benzyl-N-(2-hydroxyethyl)-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 110070591
10-[(3-methylphenyl)methyl]-2-(pyridine-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylic acid
CID 133078410
10-[(4-ethylphenyl)methyl]-2-(pyridine-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylic acid
CID 133078438
2-(pyridine-3-carbonyl)-10-[[3-(trifluoromethyl)phenyl]methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylic acid
CID 133078512
N-benzyl-N-(2-hydroxyethyl)-2-(pyridine-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 155995300
1-(2-acetyl-6-benzyl-13-pyridin-3-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-3-pyrrolidin-1-ylpropan-1-one
CID 133072818

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-N-(2-hydroxyethyl)-N-methyl-10-(pyridin-3-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?
The IUPAC name of 2-acetyl-N-(2-hydroxyethyl)-N-methyl-10-(pyridin-3-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide (CID 110069546) is 2-acetyl-N-(2-hydroxyethyl)-N-methyl-10-(pyridin-3-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide.
What is the SMILES notation for 2-acetyl-N-(2-hydroxyethyl)-N-methyl-10-(pyridin-3-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?
The canonical SMILES for 2-acetyl-N-(2-hydroxyethyl)-N-methyl-10-(pyridin-3-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide is CC(=O)N1CCCCCCCN(Cc2cccnc2)Cc2cc(C(=O)N(C)CCO)ccc21.
What is the InChIKey of 2-acetyl-N-(2-hydroxyethyl)-N-methyl-10-(pyridin-3-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?
The InChIKey is KDTMTWXHPQTFAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O3/c1-21(32)30-14-7-5-3-4-6-13-29(19-22-9-8-12-27-18-22)20-24-17-23(10-11-25(24)30)26(33)28(2)15-16-31/h8-12,17-18,31H,3-7,13-16,19-20H2,1-2H3.
What are the key properties of 2-acetyl-N-(2-hydroxyethyl)-N-methyl-10-(pyridin-3-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?
2-acetyl-N-(2-hydroxyethyl)-N-methyl-10-(pyridin-3-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide has a molecular weight of 452.60 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-N-(2-hydroxyethyl)-N-methyl-10-(pyridin-3-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide is sourced from PubChem (CID 110069546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).