methyl 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-(2-methoxyphenyl)propanoate

C21H19N7O4 — CID 146327768

IUPACmethyl 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-(2-methoxyphenyl)propanoate
SMILESCOC(=O)C(C)(c1ccccc1OC)n1ncc2c1nc(N)n1nc(-c3ccco3)nc21
InChIInChI=1S/C21H19N7O4/c1-21(19(29)31-3,13-7-4-5-8-14(13)30-2)28-18-12(11-23-28)17-24-16(15-9-6-10-32-15)26-27(17)20(22)25-18/h4-11H,1-3H3,(H2,22,25)
InChIKeyDLGKUEPFHDNXRS-UHFFFAOYSA-N
MW433.43 g/mol
LogP2.26
Rot. Bonds5

About methyl 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-(2-methoxyphenyl)propanoate

methyl 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-(2-methoxyphenyl)propanoate (PubChem CID 146327768) has the molecular formula C21H19N7O4 and a molecular weight of 433.43 g/mol. Its IUPAC name is methyl 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-(2-methoxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-(2-methoxyphenyl)propanoate
PubChem CID146327768
Molecular FormulaC21H19N7O4
Molecular Weight433.43 g/mol
Exact Mass433.15
IUPAC Namemethyl 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-(2-methoxyphenyl)propanoate
SMILESCOC(=O)C(C)(c1ccccc1OC)n1ncc2c1nc(N)n1nc(-c3ccco3)nc21
InChIInChI=1S/C21H19N7O4/c1-21(19(29)31-3,13-7-4-5-8-14(13)30-2)28-18-12(11-23-28)17-24-16(15-9-6-10-32-15)26-27(17)20(22)25-18/h4-11H,1-3H3,(H2,22,25)
InChIKeyDLGKUEPFHDNXRS-UHFFFAOYSA-N
XLogP2.26
TPSA135.59 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.43
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze methyl 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-(2-methoxyphenyl)propanoate with MolForge

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

Launch Full Analysis

Related Compounds

2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-N-[(3-hydroxyoxetan-3-yl)methyl]-2-(2-methoxyphenyl)propanamide
CID 155757734
2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-(4-methoxyphenyl)propanoic acid
CID 146186389
(2R)-2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-N-[(3-methoxy-2-pyridinyl)methyl]-2-phenylpropanamide
CID 150672752
2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1-[4-(3-methoxyphenyl)piperazin-1-yl]-2-phenylpropan-1-one
CID 146327727
methyl 2-(6-amino-4-chloropyrazolo[5,4-d]pyrimidin-1-yl)-2-(2-methoxyphenyl)propanoate
CID 146328017
2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-N-[(6-methyl-2-pyridinyl)methyl]-2-phenylpropanamide
CID 151772486
2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-N-[(1S,2R)-2-hydroxycyclohexyl]-2-phenylpropanamide
CID 151465576
(3R)-3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1-(4-hydroxycyclohexyl)-3-phenylbutan-2-one
CID 158926303
4-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1-(3-hydroxyoxetan-3-yl)-4-pyridin-3-ylpentan-3-one;2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-pyridin-3-ylpropanoic acid;methyl 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-pyridin-3-ylpropanoate
CID 159492667
2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-phenyl-N-(pyridin-3-ylmethyl)propanamide
CID 157022609
2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-N-[(3R)-oxan-3-yl]-2-phenylpropanamide
CID 155757753
2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-N-(3-hydroxycyclohexyl)-2-phenylpropanamide
CID 150310784

Frequently Asked Questions

What is the IUPAC name of methyl 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-(2-methoxyphenyl)propanoate?
The IUPAC name of methyl 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-(2-methoxyphenyl)propanoate (CID 146327768) is methyl 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-(2-methoxyphenyl)propanoate.
What is the SMILES notation for methyl 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-(2-methoxyphenyl)propanoate?
The canonical SMILES for methyl 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-(2-methoxyphenyl)propanoate is COC(=O)C(C)(c1ccccc1OC)n1ncc2c1nc(N)n1nc(-c3ccco3)nc21.
What is the InChIKey of methyl 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-(2-methoxyphenyl)propanoate?
The InChIKey is DLGKUEPFHDNXRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N7O4/c1-21(19(29)31-3,13-7-4-5-8-14(13)30-2)28-18-12(11-23-28)17-24-16(15-9-6-10-32-15)26-27(17)20(22)25-18/h4-11H,1-3H3,(H2,22,25).
What are the key properties of methyl 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-(2-methoxyphenyl)propanoate?
methyl 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-(2-methoxyphenyl)propanoate has a molecular weight of 433.43 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-(2-methoxyphenyl)propanoate is sourced from PubChem (CID 146327768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).