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]but-2-ynamide

C35H37N7O5 — CID 118137409

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]but-2-ynamide
SMILESCC#CC(=O)NCCOc1cccc(Nc2cc(-c3ccnc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)n1
InChIInChI=1S/C35H37N7O5/c1-5-7-30(44)36-12-15-47-31-9-6-8-29(39-31)38-26-16-23(20-40(4)33(26)45)24-10-11-37-32(25(24)21-43)42-14-13-41-27(34(42)46)17-22-18-35(2,3)19-28(22)41/h6,8-11,16-17,20,43H,12-15,18-19,21H2,1-4H3,(H,36,44)(H,38,39)
InChIKeyOKDLTBPVJKLWDS-UHFFFAOYSA-N
MW635.73 g/mol
LogP3.18
Rot. Bonds9

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]but-2-ynamide

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]but-2-ynamide (PubChem CID 118137409) has the molecular formula C35H37N7O5 and a molecular weight of 635.73 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]but-2-ynamide.

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]but-2-ynamide
PubChem CID118137409
Molecular FormulaC35H37N7O5
Molecular Weight635.73 g/mol
Exact Mass635.29
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]but-2-ynamide
SMILESCC#CC(=O)NCCOc1cccc(Nc2cc(-c3ccnc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)n1
InChIInChI=1S/C35H37N7O5/c1-5-7-30(44)36-12-15-47-31-9-6-8-29(39-31)38-26-16-23(20-40(4)33(26)45)24-10-11-37-32(25(24)21-43)42-14-13-41-27(34(42)46)17-22-18-35(2,3)19-28(22)41/h6,8-11,16-17,20,43H,12-15,18-19,21H2,1-4H3,(H,36,44)(H,38,39)
InChIKeyOKDLTBPVJKLWDS-UHFFFAOYSA-N
XLogP3.18
TPSA143.61 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.73
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', '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]but-2-ynamide 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]but-2-ynamide?
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]but-2-ynamide (CID 118137409) 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]but-2-ynamide.
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]but-2-ynamide?
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]but-2-ynamide is CC#CC(=O)NCCOc1cccc(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]but-2-ynamide?
The InChIKey is OKDLTBPVJKLWDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N7O5/c1-5-7-30(44)36-12-15-47-31-9-6-8-29(39-31)38-26-16-23(20-40(4)33(26)45)24-10-11-37-32(25(24)21-43)42-14-13-41-27(34(42)46)17-22-18-35(2,3)19-28(22)41/h6,8-11,16-17,20,43H,12-15,18-19,21H2,1-4H3,(H,36,44)(H,38,39).
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]but-2-ynamide?
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]but-2-ynamide has a molecular weight of 635.73 g/mol, XLogP of 3.18, 9 rotatable bonds, 3 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]but-2-ynamide is sourced from PubChem (CID 118137409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).