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]amino]ethyl]prop-2-enamide

C34H38N8O4 — CID 118137423

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]amino]ethyl]prop-2-enamide
SMILESC=CC(=O)NCCNc1cccc(Nc2cc(-c3ccnc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)n1
InChIInChI=1S/C34H38N8O4/c1-5-30(44)36-12-11-35-28-7-6-8-29(39-28)38-25-15-22(19-40(4)32(25)45)23-9-10-37-31(24(23)20-43)42-14-13-41-26(33(42)46)16-21-17-34(2,3)18-27(21)41/h5-10,15-16,19,43H,1,11-14,17-18,20H2,2-4H3,(H,36,44)(H2,35,38,39)
InChIKeyJFAWOLSJDLWVSJ-UHFFFAOYSA-N
MW622.73 g/mol
LogP3.38
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]amino]ethyl]prop-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]amino]ethyl]prop-2-enamide (PubChem CID 118137423) has the molecular formula C34H38N8O4 and a molecular weight of 622.73 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]amino]ethyl]prop-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]amino]ethyl]prop-2-enamide
PubChem CID118137423
Molecular FormulaC34H38N8O4
Molecular Weight622.73 g/mol
Exact Mass622.30
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]amino]ethyl]prop-2-enamide
SMILESC=CC(=O)NCCNc1cccc(Nc2cc(-c3ccnc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)n1
InChIInChI=1S/C34H38N8O4/c1-5-30(44)36-12-11-35-28-7-6-8-29(39-28)38-25-15-22(19-40(4)32(25)45)23-9-10-37-31(24(23)20-43)42-14-13-41-26(33(42)46)16-21-17-34(2,3)18-27(21)41/h5-10,15-16,19,43H,1,11-14,17-18,20H2,2-4H3,(H,36,44)(H2,35,38,39)
InChIKeyJFAWOLSJDLWVSJ-UHFFFAOYSA-N
XLogP3.38
TPSA146.41 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.73
LogP ≤ 53.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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]amino]ethyl]prop-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]amino]ethyl]prop-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]amino]ethyl]prop-2-enamide (CID 118137423) 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]amino]ethyl]prop-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]amino]ethyl]prop-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]amino]ethyl]prop-2-enamide is C=CC(=O)NCCNc1cccc(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]amino]ethyl]prop-2-enamide?
The InChIKey is JFAWOLSJDLWVSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N8O4/c1-5-30(44)36-12-11-35-28-7-6-8-29(39-28)38-25-15-22(19-40(4)32(25)45)23-9-10-37-31(24(23)20-43)42-14-13-41-26(33(42)46)16-21-17-34(2,3)18-27(21)41/h5-10,15-16,19,43H,1,11-14,17-18,20H2,2-4H3,(H,36,44)(H2,35,38,39).
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]amino]ethyl]prop-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]amino]ethyl]prop-2-enamide has a molecular weight of 622.73 g/mol, XLogP of 3.38, 10 rotatable bonds, 4 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]amino]ethyl]prop-2-enamide is sourced from PubChem (CID 118137423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).