N-[2-(2-azidoethoxy)ethyl]-2-[[4-(1,6-dimethyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)-2,6-dimethoxyphenyl]methyl-methylamino]acetamide

C25H33N7O5 — CID 156535635

IUPACN-[2-(2-azidoethoxy)ethyl]-2-[[4-(1,6-dimethyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)-2,6-dimethoxyphenyl]methyl-methylamino]acetamide
SMILESCOc1cc(-c2cn(C)c(=O)c3c2ccn3C)cc(OC)c1CN(C)CC(=O)NCCOCCN=[N+]=[N-]
InChIInChI=1S/C25H33N7O5/c1-30(16-23(33)27-7-10-37-11-8-28-29-26)14-20-21(35-4)12-17(13-22(20)36-5)19-15-32(3)25(34)24-18(19)6-9-31(24)2/h6,9,12-13,15H,7-8,10-11,14,16H2,1-5H3,(H,27,33)
InChIKeyZJSUIZBARHYXTQ-UHFFFAOYSA-N
MW511.58 g/mol
LogP2.44
Rot. Bonds13

About N-[2-(2-azidoethoxy)ethyl]-2-[[4-(1,6-dimethyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)-2,6-dimethoxyphenyl]methyl-methylamino]acetamide

N-[2-(2-azidoethoxy)ethyl]-2-[[4-(1,6-dimethyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)-2,6-dimethoxyphenyl]methyl-methylamino]acetamide (PubChem CID 156535635) has the molecular formula C25H33N7O5 and a molecular weight of 511.58 g/mol. Its IUPAC name is N-[2-(2-azidoethoxy)ethyl]-2-[[4-(1,6-dimethyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)-2,6-dimethoxyphenyl]methyl-methylamino]acetamide.

Molecular Properties

Compound NameN-[2-(2-azidoethoxy)ethyl]-2-[[4-(1,6-dimethyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)-2,6-dimethoxyphenyl]methyl-methylamino]acetamide
PubChem CID156535635
Molecular FormulaC25H33N7O5
Molecular Weight511.58 g/mol
Exact Mass511.25
IUPAC NameN-[2-(2-azidoethoxy)ethyl]-2-[[4-(1,6-dimethyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)-2,6-dimethoxyphenyl]methyl-methylamino]acetamide
SMILESCOc1cc(-c2cn(C)c(=O)c3c2ccn3C)cc(OC)c1CN(C)CC(=O)NCCOCCN=[N+]=[N-]
InChIInChI=1S/C25H33N7O5/c1-30(16-23(33)27-7-10-37-11-8-28-29-26)14-20-21(35-4)12-17(13-22(20)36-5)19-15-32(3)25(34)24-18(19)6-9-31(24)2/h6,9,12-13,15H,7-8,10-11,14,16H2,1-5H3,(H,27,33)
InChIKeyZJSUIZBARHYXTQ-UHFFFAOYSA-N
XLogP2.44
TPSA135.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.58
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-azidoethoxy)ethyl]-2-[[4-(1,6-dimethyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)-2,6-dimethoxyphenyl]methyl-methylamino]acetamide?
The IUPAC name of N-[2-(2-azidoethoxy)ethyl]-2-[[4-(1,6-dimethyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)-2,6-dimethoxyphenyl]methyl-methylamino]acetamide (CID 156535635) is N-[2-(2-azidoethoxy)ethyl]-2-[[4-(1,6-dimethyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)-2,6-dimethoxyphenyl]methyl-methylamino]acetamide.
What is the SMILES notation for N-[2-(2-azidoethoxy)ethyl]-2-[[4-(1,6-dimethyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)-2,6-dimethoxyphenyl]methyl-methylamino]acetamide?
The canonical SMILES for N-[2-(2-azidoethoxy)ethyl]-2-[[4-(1,6-dimethyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)-2,6-dimethoxyphenyl]methyl-methylamino]acetamide is COc1cc(-c2cn(C)c(=O)c3c2ccn3C)cc(OC)c1CN(C)CC(=O)NCCOCCN=[N+]=[N-].
What is the InChIKey of N-[2-(2-azidoethoxy)ethyl]-2-[[4-(1,6-dimethyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)-2,6-dimethoxyphenyl]methyl-methylamino]acetamide?
The InChIKey is ZJSUIZBARHYXTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N7O5/c1-30(16-23(33)27-7-10-37-11-8-28-29-26)14-20-21(35-4)12-17(13-22(20)36-5)19-15-32(3)25(34)24-18(19)6-9-31(24)2/h6,9,12-13,15H,7-8,10-11,14,16H2,1-5H3,(H,27,33).
What are the key properties of N-[2-(2-azidoethoxy)ethyl]-2-[[4-(1,6-dimethyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)-2,6-dimethoxyphenyl]methyl-methylamino]acetamide?
N-[2-(2-azidoethoxy)ethyl]-2-[[4-(1,6-dimethyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)-2,6-dimethoxyphenyl]methyl-methylamino]acetamide has a molecular weight of 511.58 g/mol, XLogP of 2.44, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-azidoethoxy)ethyl]-2-[[4-(1,6-dimethyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)-2,6-dimethoxyphenyl]methyl-methylamino]acetamide is sourced from PubChem (CID 156535635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).