[(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

C26H31N7O5 — CID 146348190

IUPAC[(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
SMILESCC(C)=Cc1cncc2[nH]c(Cn3cccc(NC(=O)[C@H](CC/C=C/C(=O)N(C)C)NC(=O)O)c3=O)nc12
InChIInChI=1S/C26H31N7O5/c1-16(2)12-17-13-27-14-20-23(17)31-21(28-20)15-33-11-7-9-19(25(33)36)29-24(35)18(30-26(37)38)8-5-6-10-22(34)32(3)4/h6-7,9-14,18,30H,5,8,15H2,1-4H3,(H,28,31)(H,29,35)(H,37,38)/b10-6+/t18-/m0/s1
InChIKeyIKMXUFFQVOWOID-OPUMOTSWSA-N
MW521.58 g/mol
LogP2.59
Rot. Bonds10

About [(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

[(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 (PubChem CID 146348190) has the molecular formula C26H31N7O5 and a molecular weight of 521.58 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID146348190
Molecular FormulaC26H31N7O5
Molecular Weight521.58 g/mol
Exact Mass521.24
IUPAC Name[(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
SMILESCC(C)=Cc1cncc2[nH]c(Cn3cccc(NC(=O)[C@H](CC/C=C/C(=O)N(C)C)NC(=O)O)c3=O)nc12
InChIInChI=1S/C26H31N7O5/c1-16(2)12-17-13-27-14-20-23(17)31-21(28-20)15-33-11-7-9-19(25(33)36)29-24(35)18(30-26(37)38)8-5-6-10-22(34)32(3)4/h6-7,9-14,18,30H,5,8,15H2,1-4H3,(H,28,31)(H,29,35)(H,37,38)/b10-6+/t18-/m0/s1
InChIKeyIKMXUFFQVOWOID-OPUMOTSWSA-N
XLogP2.59
TPSA162.31 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.58
LogP ≤ 52.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(C)=Cc1cncc2[nH]c(Cn3cccc(NC(=O)[C@H](CC/C=C/C(=O)N(C)C)NC(=O)O)c3=O)nc12.
What is the InChIKey of [(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?
The InChIKey is IKMXUFFQVOWOID-OPUMOTSWSA-N. The full InChI is InChI=1S/C26H31N7O5/c1-16(2)12-17-13-27-14-20-23(17)31-21(28-20)15-33-11-7-9-19(25(33)36)29-24(35)18(30-26(37)38)8-5-6-10-22(34)32(3)4/h6-7,9-14,18,30H,5,8,15H2,1-4H3,(H,28,31)(H,29,35)(H,37,38)/b10-6+/t18-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 521.58 g/mol, XLogP of 2.59, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 146348190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).