[(E,2S)-7-(dimethylamino)-1-[[1-[[7-(2-methylpropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate

C28H37N7O5 — CID 146348086

IUPAC[(E,2S)-7-(dimethylamino)-1-[[1-[[7-(2-methylpropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate
SMILESCC(C)Cc1cncc2[nH]c(Cn3cccc(NC(=O)[C@H](CC/C=C/C(=O)N(C)C)OC(=O)N(C)C)c3=O)nc12
InChIInChI=1S/C28H37N7O5/c1-18(2)14-19-15-29-16-21-25(19)32-23(30-21)17-35-13-9-10-20(27(35)38)31-26(37)22(40-28(39)34(5)6)11-7-8-12-24(36)33(3)4/h8-10,12-13,15-16,18,22H,7,11,14,17H2,1-6H3,(H,30,32)(H,31,37)/b12-8+/t22-/m0/s1
InChIKeyNZYXCMTYJSTHDJ-UBQCRTFRSA-N
MW551.65 g/mol
LogP2.80
Rot. Bonds11

About [(E,2S)-7-(dimethylamino)-1-[[1-[[7-(2-methylpropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate

[(E,2S)-7-(dimethylamino)-1-[[1-[[7-(2-methylpropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate (PubChem CID 146348086) has the molecular formula C28H37N7O5 and a molecular weight of 551.65 g/mol. Its IUPAC name is [(E,2S)-7-(dimethylamino)-1-[[1-[[7-(2-methylpropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[(E,2S)-7-(dimethylamino)-1-[[1-[[7-(2-methylpropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate
PubChem CID146348086
Molecular FormulaC28H37N7O5
Molecular Weight551.65 g/mol
Exact Mass551.29
IUPAC Name[(E,2S)-7-(dimethylamino)-1-[[1-[[7-(2-methylpropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate
SMILESCC(C)Cc1cncc2[nH]c(Cn3cccc(NC(=O)[C@H](CC/C=C/C(=O)N(C)C)OC(=O)N(C)C)c3=O)nc12
InChIInChI=1S/C28H37N7O5/c1-18(2)14-19-15-29-16-21-25(19)32-23(30-21)17-35-13-9-10-20(27(35)38)31-26(37)22(40-28(39)34(5)6)11-7-8-12-24(36)33(3)4/h8-10,12-13,15-16,18,22H,7,11,14,17H2,1-6H3,(H,30,32)(H,31,37)/b12-8+/t22-/m0/s1
InChIKeyNZYXCMTYJSTHDJ-UBQCRTFRSA-N
XLogP2.80
TPSA142.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.65
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(E,2S)-7-(dimethylamino)-1-[[1-[[7-(2-methylpropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(E,2S)-7-(dimethylamino)-1-[[1-[[7-(2-methylpropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate?
The IUPAC name of [(E,2S)-7-(dimethylamino)-1-[[1-[[7-(2-methylpropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate (CID 146348086) is [(E,2S)-7-(dimethylamino)-1-[[1-[[7-(2-methylpropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [(E,2S)-7-(dimethylamino)-1-[[1-[[7-(2-methylpropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate?
The canonical SMILES for [(E,2S)-7-(dimethylamino)-1-[[1-[[7-(2-methylpropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate is CC(C)Cc1cncc2[nH]c(Cn3cccc(NC(=O)[C@H](CC/C=C/C(=O)N(C)C)OC(=O)N(C)C)c3=O)nc12.
What is the InChIKey of [(E,2S)-7-(dimethylamino)-1-[[1-[[7-(2-methylpropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate?
The InChIKey is NZYXCMTYJSTHDJ-UBQCRTFRSA-N. The full InChI is InChI=1S/C28H37N7O5/c1-18(2)14-19-15-29-16-21-25(19)32-23(30-21)17-35-13-9-10-20(27(35)38)31-26(37)22(40-28(39)34(5)6)11-7-8-12-24(36)33(3)4/h8-10,12-13,15-16,18,22H,7,11,14,17H2,1-6H3,(H,30,32)(H,31,37)/b12-8+/t22-/m0/s1.
What are the key properties of [(E,2S)-7-(dimethylamino)-1-[[1-[[7-(2-methylpropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate?
[(E,2S)-7-(dimethylamino)-1-[[1-[[7-(2-methylpropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate has a molecular weight of 551.65 g/mol, XLogP of 2.80, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2S)-7-(dimethylamino)-1-[[1-[[7-(2-methylpropyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 146348086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).