N-[2-[[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-2-pyridinyl]oxy]ethyl]-N-methylprop-2-enamide

C35H39N7O5 — CID 118137153

IUPACN-[2-[[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-2-pyridinyl]oxy]ethyl]-N-methylprop-2-enamide
SMILESC=CC(=O)N(C)CCOc1cccc(Nc2cc(-c3ccnc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)n1
InChIInChI=1S/C35H39N7O5/c1-6-31(44)39(4)14-15-47-30-9-7-8-29(38-30)37-26-16-23(20-40(5)33(26)45)24-10-11-36-32(25(24)21-43)42-13-12-41-27(34(42)46)17-22-18-35(2,3)19-28(22)41/h6-11,16-17,20,43H,1,12-15,18-19,21H2,2-5H3,(H,37,38)
InChIKeyCTPGSZLYOYCJJJ-UHFFFAOYSA-N
MW637.74 g/mol
LogP3.69
Rot. Bonds10

About N-[2-[[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-2-pyridinyl]oxy]ethyl]-N-methylprop-2-enamide

N-[2-[[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-2-pyridinyl]oxy]ethyl]-N-methylprop-2-enamide (PubChem CID 118137153) has the molecular formula C35H39N7O5 and a molecular weight of 637.74 g/mol. Its IUPAC name is N-[2-[[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-2-pyridinyl]oxy]ethyl]-N-methylprop-2-enamide.

Molecular Properties

Compound NameN-[2-[[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-2-pyridinyl]oxy]ethyl]-N-methylprop-2-enamide
PubChem CID118137153
Molecular FormulaC35H39N7O5
Molecular Weight637.74 g/mol
Exact Mass637.30
IUPAC NameN-[2-[[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-2-pyridinyl]oxy]ethyl]-N-methylprop-2-enamide
SMILESC=CC(=O)N(C)CCOc1cccc(Nc2cc(-c3ccnc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)n1
InChIInChI=1S/C35H39N7O5/c1-6-31(44)39(4)14-15-47-30-9-7-8-29(38-30)37-26-16-23(20-40(5)33(26)45)24-10-11-36-32(25(24)21-43)42-13-12-41-27(34(42)46)17-22-18-35(2,3)19-28(22)41/h6-11,16-17,20,43H,1,12-15,18-19,21H2,2-5H3,(H,37,38)
InChIKeyCTPGSZLYOYCJJJ-UHFFFAOYSA-N
XLogP3.69
TPSA134.82 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.74
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[2-[[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-2-pyridinyl]oxy]ethyl]-N-methylprop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-2-pyridinyl]oxy]ethyl]-N-methylprop-2-enamide?
The IUPAC name of N-[2-[[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-2-pyridinyl]oxy]ethyl]-N-methylprop-2-enamide (CID 118137153) is N-[2-[[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-2-pyridinyl]oxy]ethyl]-N-methylprop-2-enamide.
What is the SMILES notation for N-[2-[[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-2-pyridinyl]oxy]ethyl]-N-methylprop-2-enamide?
The canonical SMILES for N-[2-[[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-2-pyridinyl]oxy]ethyl]-N-methylprop-2-enamide is C=CC(=O)N(C)CCOc1cccc(Nc2cc(-c3ccnc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)n1.
What is the InChIKey of N-[2-[[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-2-pyridinyl]oxy]ethyl]-N-methylprop-2-enamide?
The InChIKey is CTPGSZLYOYCJJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N7O5/c1-6-31(44)39(4)14-15-47-30-9-7-8-29(38-30)37-26-16-23(20-40(5)33(26)45)24-10-11-36-32(25(24)21-43)42-13-12-41-27(34(42)46)17-22-18-35(2,3)19-28(22)41/h6-11,16-17,20,43H,1,12-15,18-19,21H2,2-5H3,(H,37,38).
What are the key properties of N-[2-[[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-2-pyridinyl]oxy]ethyl]-N-methylprop-2-enamide?
N-[2-[[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-2-pyridinyl]oxy]ethyl]-N-methylprop-2-enamide has a molecular weight of 637.74 g/mol, XLogP of 3.69, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-2-pyridinyl]oxy]ethyl]-N-methylprop-2-enamide is sourced from PubChem (CID 118137153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).