[1-[[1-(1H-benzimidazol-2-ylmethyl)-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamic acid

C23H26N6O5 — CID 146349305

IUPAC[1-[[1-(1H-benzimidazol-2-ylmethyl)-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamic acid
SMILESCN(C)C(=O)C=CCCC(NC(=O)O)C(=O)Nc1cccn(Cc2nc3ccccc3[nH]2)c1=O
InChIInChI=1S/C23H26N6O5/c1-28(2)20(30)12-6-5-10-17(27-23(33)34)21(31)26-18-11-7-13-29(22(18)32)14-19-24-15-8-3-4-9-16(15)25-19/h3-4,6-9,11-13,17,27H,5,10,14H2,1-2H3,(H,24,25)(H,26,31)(H,33,34)
InChIKeyCQQQCGXRBACDPJ-UHFFFAOYSA-N
MW466.50 g/mol
LogP1.77
Rot. Bonds9

About [1-[[1-(1H-benzimidazol-2-ylmethyl)-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamic acid

[1-[[1-(1H-benzimidazol-2-ylmethyl)-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamic acid (PubChem CID 146349305) has the molecular formula C23H26N6O5 and a molecular weight of 466.50 g/mol. Its IUPAC name is [1-[[1-(1H-benzimidazol-2-ylmethyl)-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-[[1-(1H-benzimidazol-2-ylmethyl)-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamic acid
PubChem CID146349305
Molecular FormulaC23H26N6O5
Molecular Weight466.50 g/mol
Exact Mass466.20
IUPAC Name[1-[[1-(1H-benzimidazol-2-ylmethyl)-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamic acid
SMILESCN(C)C(=O)C=CCCC(NC(=O)O)C(=O)Nc1cccn(Cc2nc3ccccc3[nH]2)c1=O
InChIInChI=1S/C23H26N6O5/c1-28(2)20(30)12-6-5-10-17(27-23(33)34)21(31)26-18-11-7-13-29(22(18)32)14-19-24-15-8-3-4-9-16(15)25-19/h3-4,6-9,11-13,17,27H,5,10,14H2,1-2H3,(H,24,25)(H,26,31)(H,33,34)
InChIKeyCQQQCGXRBACDPJ-UHFFFAOYSA-N
XLogP1.77
TPSA149.42 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.50
LogP ≤ 51.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

6-amino-N'-[1-(1H-benzimidazol-2-ylmethyl)-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide
CID 156756246
[7-(dimethylamino)-1-[[1-[[4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid
CID 146347968
[7-(dimethylamino)-1,7-dioxo-1-[[2-oxo-1-[(4-phenoxy-1H-benzimidazol-2-yl)methyl]-3-pyridinyl]amino]hept-5-en-2-yl]carbamic acid
CID 146347824
[(E)-7-(dimethylamino)-1,7-dioxo-1-[[2-oxo-1-[(4-phenoxy-1H-benzimidazol-2-yl)methyl]-3-pyridinyl]amino]hept-5-en-2-yl]carbamic acid
CID 146347821
[7-(dimethylamino)-1-[[1-[[4-(2-methylprop-1-enyl)-1H-imidazo[4,5-c]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid
CID 146347719
[(E)-7-(dimethylamino)-1-[[1-[[6-(dimethylamino)-2-methyl-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid
CID 146348464
[(E,2S)-7-(dimethylamino)-1-[[1-[[7-(2-methylprop-1-enyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid
CID 146348190
methyl N-[(E,2S)-1-[[1-(1H-benzimidazol-2-ylmethyl)-2-oxo-3-pyridinyl]amino]-7-(methylamino)-1,7-dioxohept-5-en-2-yl]carbamate
CID 146363706
[(E,2S)-7-(dimethylamino)-1-[[1-[[6-(2-methylpropyl)-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid
CID 146349012
methyl N-[(E)-7-(dimethylamino)-1-[[1-[[4-(2,2-dimethylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate
CID 175132221
methyl N-[(E)-7-(dimethylamino)-1,7-dioxo-1-[[2-oxo-1-[[4-(propan-2-yloxymethyl)-1H-benzimidazol-2-yl]methyl]-3-pyridinyl]amino]hept-5-en-2-yl]carbamate
CID 175137936
methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[2-methyl-6-(2-methylprop-1-enyl)-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate
CID 146363461

Frequently Asked Questions

What is the IUPAC name of [1-[[1-(1H-benzimidazol-2-ylmethyl)-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamic acid?
The IUPAC name of [1-[[1-(1H-benzimidazol-2-ylmethyl)-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamic acid (CID 146349305) is [1-[[1-(1H-benzimidazol-2-ylmethyl)-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamic acid.
What is the SMILES notation for [1-[[1-(1H-benzimidazol-2-ylmethyl)-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamic acid?
The canonical SMILES for [1-[[1-(1H-benzimidazol-2-ylmethyl)-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamic acid is CN(C)C(=O)C=CCCC(NC(=O)O)C(=O)Nc1cccn(Cc2nc3ccccc3[nH]2)c1=O.
What is the InChIKey of [1-[[1-(1H-benzimidazol-2-ylmethyl)-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamic acid?
The InChIKey is CQQQCGXRBACDPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O5/c1-28(2)20(30)12-6-5-10-17(27-23(33)34)21(31)26-18-11-7-13-29(22(18)32)14-19-24-15-8-3-4-9-16(15)25-19/h3-4,6-9,11-13,17,27H,5,10,14H2,1-2H3,(H,24,25)(H,26,31)(H,33,34).
What are the key properties of [1-[[1-(1H-benzimidazol-2-ylmethyl)-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamic acid?
[1-[[1-(1H-benzimidazol-2-ylmethyl)-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamic acid has a molecular weight of 466.50 g/mol, XLogP of 1.77, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[1-(1H-benzimidazol-2-ylmethyl)-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamic acid is sourced from PubChem (CID 146349305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).