[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

C29H30N6O6 — CID 146347824

IUPAC[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
SMILESCN(C)C(=O)C=CCCC(NC(=O)O)C(=O)Nc1cccn(Cc2nc3c(Oc4ccccc4)cccc3[nH]2)c1=O
InChIInChI=1S/C29H30N6O6/c1-34(2)25(36)16-7-6-12-21(32-29(39)40)27(37)31-22-14-9-17-35(28(22)38)18-24-30-20-13-8-15-23(26(20)33-24)41-19-10-4-3-5-11-19/h3-5,7-11,13-17,21,32H,6,12,18H2,1-2H3,(H,30,33)(H,31,37)(H,39,40)
InChIKeyZLWLRTRETJUJCF-UHFFFAOYSA-N
MW558.60 g/mol
LogP3.56
Rot. Bonds11

About [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

[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 (PubChem CID 146347824) has the molecular formula C29H30N6O6 and a molecular weight of 558.60 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID146347824
Molecular FormulaC29H30N6O6
Molecular Weight558.60 g/mol
Exact Mass558.22
IUPAC Name[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
SMILESCN(C)C(=O)C=CCCC(NC(=O)O)C(=O)Nc1cccn(Cc2nc3c(Oc4ccccc4)cccc3[nH]2)c1=O
InChIInChI=1S/C29H30N6O6/c1-34(2)25(36)16-7-6-12-21(32-29(39)40)27(37)31-22-14-9-17-35(28(22)38)18-24-30-20-13-8-15-23(26(20)33-24)41-19-10-4-3-5-11-19/h3-5,7-11,13-17,21,32H,6,12,18H2,1-2H3,(H,30,33)(H,31,37)(H,39,40)
InChIKeyZLWLRTRETJUJCF-UHFFFAOYSA-N
XLogP3.56
TPSA158.65 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.60
LogP ≤ 53.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CN(C)C(=O)C=CCCC(NC(=O)O)C(=O)Nc1cccn(Cc2nc3c(Oc4ccccc4)cccc3[nH]2)c1=O.
What is the InChIKey of [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?
The InChIKey is ZLWLRTRETJUJCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O6/c1-34(2)25(36)16-7-6-12-21(32-29(39)40)27(37)31-22-14-9-17-35(28(22)38)18-24-30-20-13-8-15-23(26(20)33-24)41-19-10-4-3-5-11-19/h3-5,7-11,13-17,21,32H,6,12,18H2,1-2H3,(H,30,33)(H,31,37)(H,39,40).
What are the key properties of [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?
[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 has a molecular weight of 558.60 g/mol, XLogP of 3.56, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 146347824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).