[4-[5-[[(Z)-1-amino-3-(methylamino)-4-[methyl(oxetan-3-yl)amino]but-2-enylidene]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-pyridinyl]methyl acetate

C35H44N8O5 — CID 147141605

IUPAC[4-[5-[[(Z)-1-amino-3-(methylamino)-4-[methyl(oxetan-3-yl)amino]but-2-enylidene]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-pyridinyl]methyl acetate
SMILESCN/C(=C\C(N)=N\c1cc(-c2ccnc(N3CCn4c(cc5c4CC(C)(C)C5)C3=O)c2COC(C)=O)cn(C)c1=O)CN(C)C1COC1
InChIInChI=1S/C35H44N8O5/c1-21(44)48-20-27-26(7-8-38-32(27)43-10-9-42-29(34(43)46)12-22-14-35(2,3)15-30(22)42)23-11-28(33(45)41(6)16-23)39-31(36)13-24(37-4)17-40(5)25-18-47-19-25/h7-8,11-13,16,25,37H,9-10,14-15,17-20H2,1-6H3,(H2,36,39)/b24-13-
InChIKeyBSFRWXDWLOZZSZ-CFRMEGHHSA-N
MW656.79 g/mol
LogP2.52
Rot. Bonds10

About [4-[5-[[(Z)-1-amino-3-(methylamino)-4-[methyl(oxetan-3-yl)amino]but-2-enylidene]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-pyridinyl]methyl acetate

[4-[5-[[(Z)-1-amino-3-(methylamino)-4-[methyl(oxetan-3-yl)amino]but-2-enylidene]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-pyridinyl]methyl acetate (PubChem CID 147141605) has the molecular formula C35H44N8O5 and a molecular weight of 656.79 g/mol. Its IUPAC name is [4-[5-[[(Z)-1-amino-3-(methylamino)-4-[methyl(oxetan-3-yl)amino]but-2-enylidene]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-pyridinyl]methyl acetate.

Molecular Properties

Compound Name[4-[5-[[(Z)-1-amino-3-(methylamino)-4-[methyl(oxetan-3-yl)amino]but-2-enylidene]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-pyridinyl]methyl acetate
PubChem CID147141605
Molecular FormulaC35H44N8O5
Molecular Weight656.79 g/mol
Exact Mass656.34
IUPAC Name[4-[5-[[(Z)-1-amino-3-(methylamino)-4-[methyl(oxetan-3-yl)amino]but-2-enylidene]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-pyridinyl]methyl acetate
SMILESCN/C(=C\C(N)=N\c1cc(-c2ccnc(N3CCn4c(cc5c4CC(C)(C)C5)C3=O)c2COC(C)=O)cn(C)c1=O)CN(C)C1COC1
InChIInChI=1S/C35H44N8O5/c1-21(44)48-20-27-26(7-8-38-32(27)43-10-9-42-29(34(43)46)12-22-14-35(2,3)15-30(22)42)23-11-28(33(45)41(6)16-23)39-31(36)13-24(37-4)17-40(5)25-18-47-19-25/h7-8,11-13,16,25,37H,9-10,14-15,17-20H2,1-6H3,(H2,36,39)/b24-13-
InChIKeyBSFRWXDWLOZZSZ-CFRMEGHHSA-N
XLogP2.52
TPSA149.31 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.79
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze [4-[5-[[(Z)-1-amino-3-(methylamino)-4-[methyl(oxetan-3-yl)amino]but-2-enylidene]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-pyridinyl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[5-[[(Z)-1-amino-3-(methylamino)-4-[methyl(oxetan-3-yl)amino]but-2-enylidene]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-pyridinyl]methyl acetate?
The IUPAC name of [4-[5-[[(Z)-1-amino-3-(methylamino)-4-[methyl(oxetan-3-yl)amino]but-2-enylidene]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-pyridinyl]methyl acetate (CID 147141605) is [4-[5-[[(Z)-1-amino-3-(methylamino)-4-[methyl(oxetan-3-yl)amino]but-2-enylidene]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-pyridinyl]methyl acetate.
What is the SMILES notation for [4-[5-[[(Z)-1-amino-3-(methylamino)-4-[methyl(oxetan-3-yl)amino]but-2-enylidene]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-pyridinyl]methyl acetate?
The canonical SMILES for [4-[5-[[(Z)-1-amino-3-(methylamino)-4-[methyl(oxetan-3-yl)amino]but-2-enylidene]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-pyridinyl]methyl acetate is CN/C(=C\C(N)=N\c1cc(-c2ccnc(N3CCn4c(cc5c4CC(C)(C)C5)C3=O)c2COC(C)=O)cn(C)c1=O)CN(C)C1COC1.
What is the InChIKey of [4-[5-[[(Z)-1-amino-3-(methylamino)-4-[methyl(oxetan-3-yl)amino]but-2-enylidene]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-pyridinyl]methyl acetate?
The InChIKey is BSFRWXDWLOZZSZ-CFRMEGHHSA-N. The full InChI is InChI=1S/C35H44N8O5/c1-21(44)48-20-27-26(7-8-38-32(27)43-10-9-42-29(34(43)46)12-22-14-35(2,3)15-30(22)42)23-11-28(33(45)41(6)16-23)39-31(36)13-24(37-4)17-40(5)25-18-47-19-25/h7-8,11-13,16,25,37H,9-10,14-15,17-20H2,1-6H3,(H2,36,39)/b24-13-.
What are the key properties of [4-[5-[[(Z)-1-amino-3-(methylamino)-4-[methyl(oxetan-3-yl)amino]but-2-enylidene]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-pyridinyl]methyl acetate?
[4-[5-[[(Z)-1-amino-3-(methylamino)-4-[methyl(oxetan-3-yl)amino]but-2-enylidene]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-pyridinyl]methyl acetate has a molecular weight of 656.79 g/mol, XLogP of 2.52, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[[(Z)-1-amino-3-(methylamino)-4-[methyl(oxetan-3-yl)amino]but-2-enylidene]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-pyridinyl]methyl acetate is sourced from PubChem (CID 147141605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).