methyl 3-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methylamino]bicyclo[1.1.0]butane-1-carboxylate

C25H27N3O5 — CID 154672012

IUPACmethyl 3-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methylamino]bicyclo[1.1.0]butane-1-carboxylate
SMILESCOC(=O)C12CC1(N(C)Cc1c(OC)cc(-c3cn(C)c(=O)c4cnccc34)cc1OC)C2
InChIInChI=1S/C25H27N3O5/c1-27-11-18(16-6-7-26-10-17(16)22(27)29)15-8-20(31-3)19(21(9-15)32-4)12-28(2)25-13-24(25,14-25)23(30)33-5/h6-11H,12-14H2,1-5H3
InChIKeyXJMBOOHSFAQWKB-UHFFFAOYSA-N
MW449.51 g/mol
LogP2.76
Rot. Bonds7

About methyl 3-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methylamino]bicyclo[1.1.0]butane-1-carboxylate

methyl 3-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methylamino]bicyclo[1.1.0]butane-1-carboxylate (PubChem CID 154672012) has the molecular formula C25H27N3O5 and a molecular weight of 449.51 g/mol. Its IUPAC name is methyl 3-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methylamino]bicyclo[1.1.0]butane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methylamino]bicyclo[1.1.0]butane-1-carboxylate
PubChem CID154672012
Molecular FormulaC25H27N3O5
Molecular Weight449.51 g/mol
Exact Mass449.20
IUPAC Namemethyl 3-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methylamino]bicyclo[1.1.0]butane-1-carboxylate
SMILESCOC(=O)C12CC1(N(C)Cc1c(OC)cc(-c3cn(C)c(=O)c4cnccc34)cc1OC)C2
InChIInChI=1S/C25H27N3O5/c1-27-11-18(16-6-7-26-10-17(16)22(27)29)15-8-20(31-3)19(21(9-15)32-4)12-28(2)25-13-24(25,14-25)23(30)33-5/h6-11H,12-14H2,1-5H3
InChIKeyXJMBOOHSFAQWKB-UHFFFAOYSA-N
XLogP2.76
TPSA82.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 3-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methylamino]bicyclo[1.1.0]butane-1-carboxylate with MolForge

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Related Compounds

4-[4-[[(3-amino-1-bicyclo[1.1.1]pentanyl)-methylamino]methyl]-3,5-dimethoxyphenyl]-2-methyl-2,7-naphthyridin-1-one
CID 154672366
4-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-2-methyl-2,7-naphthyridin-1-one;ethane
CID 176971634
4-[4-[[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl-methylamino]methyl]-3,5-dimethoxyphenyl]-2-methyl-2,7-naphthyridin-1-one
CID 154672337
4-(3,5-dimethoxy-4-propylphenyl)-2-methyl-2,7-naphthyridin-1-one
CID 160742919
1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-3-methylazetidine-3-carboxylic acid
CID 154672640
4-[4-[[4-(3-hydroxypropyl)piperazin-1-yl]methyl]-3,5-dimethoxyphenyl]-2-methyl-2,7-naphthyridin-1-one
CID 154672442
4-[3,5-dimethoxy-4-(2-piperazin-1-ylethyl)phenyl]-2-methyl-2,7-naphthyridin-1-one
CID 168729664
4-[3-fluoro-5-methoxy-4-(methylaminomethyl)phenyl]-2-methyl-2,7-naphthyridin-1-one
CID 139373794
4-[4-[(4-iodopiperazin-1-yl)methyl]-3,5-dimethoxyphenyl]-2-methyl-2,7-naphthyridin-1-one
CID 167116914
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methylamino]-N-methylacetamide
CID 139373709
tert-butyl N-[1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]azetidin-3-yl]carbamate
CID 139373686
4-[3,5-dimethoxy-4-[[2-(methylaminomethyl)azetidin-1-yl]methyl]phenyl]-2-methyl-2,7-naphthyridin-1-one
CID 155026850

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methylamino]bicyclo[1.1.0]butane-1-carboxylate?
The IUPAC name of methyl 3-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methylamino]bicyclo[1.1.0]butane-1-carboxylate (CID 154672012) is methyl 3-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methylamino]bicyclo[1.1.0]butane-1-carboxylate.
What is the SMILES notation for methyl 3-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methylamino]bicyclo[1.1.0]butane-1-carboxylate?
The canonical SMILES for methyl 3-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methylamino]bicyclo[1.1.0]butane-1-carboxylate is COC(=O)C12CC1(N(C)Cc1c(OC)cc(-c3cn(C)c(=O)c4cnccc34)cc1OC)C2.
What is the InChIKey of methyl 3-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methylamino]bicyclo[1.1.0]butane-1-carboxylate?
The InChIKey is XJMBOOHSFAQWKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O5/c1-27-11-18(16-6-7-26-10-17(16)22(27)29)15-8-20(31-3)19(21(9-15)32-4)12-28(2)25-13-24(25,14-25)23(30)33-5/h6-11H,12-14H2,1-5H3.
What are the key properties of methyl 3-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methylamino]bicyclo[1.1.0]butane-1-carboxylate?
methyl 3-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methylamino]bicyclo[1.1.0]butane-1-carboxylate has a molecular weight of 449.51 g/mol, XLogP of 2.76, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methylamino]bicyclo[1.1.0]butane-1-carboxylate is sourced from PubChem (CID 154672012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).