ethyl 2-[4-chloro-2-[(2,3-dimethoxyphenyl)-hydroxymethyl]phenyl]-7-hydroxy-6-methyl-2-azabicyclo[3.2.0]hepta-1(5),3-diene-6-carboxylate

C25H26ClNO6 — CID 70993435

IUPACethyl 2-[4-chloro-2-[(2,3-dimethoxyphenyl)-hydroxymethyl]phenyl]-7-hydroxy-6-methyl-2-azabicyclo[3.2.0]hepta-1(5),3-diene-6-carboxylate
SMILESCCOC(=O)C1(C)c2ccn(-c3ccc(Cl)cc3C(O)c3cccc(OC)c3OC)c2C1O
InChIInChI=1S/C25H26ClNO6/c1-5-33-24(30)25(2)17-11-12-27(20(17)23(25)29)18-10-9-14(26)13-16(18)21(28)15-7-6-8-19(31-3)22(15)32-4/h6-13,21,23,28-29H,5H2,1-4H3
InChIKeyYGHLCEZNOPXRNZ-UHFFFAOYSA-N
MW471.94 g/mol
LogP4.10
Rot. Bonds7

About ethyl 2-[4-chloro-2-[(2,3-dimethoxyphenyl)-hydroxymethyl]phenyl]-7-hydroxy-6-methyl-2-azabicyclo[3.2.0]hepta-1(5),3-diene-6-carboxylate

ethyl 2-[4-chloro-2-[(2,3-dimethoxyphenyl)-hydroxymethyl]phenyl]-7-hydroxy-6-methyl-2-azabicyclo[3.2.0]hepta-1(5),3-diene-6-carboxylate (PubChem CID 70993435) has the molecular formula C25H26ClNO6 and a molecular weight of 471.94 g/mol. Its IUPAC name is ethyl 2-[4-chloro-2-[(2,3-dimethoxyphenyl)-hydroxymethyl]phenyl]-7-hydroxy-6-methyl-2-azabicyclo[3.2.0]hepta-1(5),3-diene-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-chloro-2-[(2,3-dimethoxyphenyl)-hydroxymethyl]phenyl]-7-hydroxy-6-methyl-2-azabicyclo[3.2.0]hepta-1(5),3-diene-6-carboxylate
PubChem CID70993435
Molecular FormulaC25H26ClNO6
Molecular Weight471.94 g/mol
Exact Mass471.14
IUPAC Nameethyl 2-[4-chloro-2-[(2,3-dimethoxyphenyl)-hydroxymethyl]phenyl]-7-hydroxy-6-methyl-2-azabicyclo[3.2.0]hepta-1(5),3-diene-6-carboxylate
SMILESCCOC(=O)C1(C)c2ccn(-c3ccc(Cl)cc3C(O)c3cccc(OC)c3OC)c2C1O
InChIInChI=1S/C25H26ClNO6/c1-5-33-24(30)25(2)17-11-12-27(20(17)23(25)29)18-10-9-14(26)13-16(18)21(28)15-7-6-8-19(31-3)22(15)32-4/h6-13,21,23,28-29H,5H2,1-4H3
InChIKeyYGHLCEZNOPXRNZ-UHFFFAOYSA-N
XLogP4.10
TPSA90.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.94
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[4-chloro-2-[(2,3-dimethoxyphenyl)-hydroxymethyl]phenyl]-7-hydroxy-6-methyl-2-azabicyclo[3.2.0]hepta-1(5),3-diene-6-carboxylate 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

methyl 3-[1-[4-chloro-2-[(3-fluoro-2-methoxyphenyl)-hydroxymethyl]phenyl]pyrrol-2-yl]prop-2-enoate
CID 76602853
methyl 3-[1-[4-chloro-2-[(2,3-dimethoxyphenyl)-hydroxymethyl]phenyl]-5-(2-methylprop-1-enyl)pyrrol-2-yl]prop-2-enoate
CID 68918930
(E)-3-[1-[4-chloro-2-[(2-fluoro-3-methoxyphenyl)-hydroxymethyl]phenyl]pyrrol-2-yl]prop-2-enoic acid
CID 68925792
N-[4-chloro-2-[(R)-(2,3-dimethoxyphenyl)-hydroxymethyl]phenyl]-2,2-dimethylpropanamide
CID 11728565
methyl 3-[1-[4-chloro-2-[(2,3-dimethoxyphenyl)-hydroxymethyl]phenyl]-5-(2-methylpropyl)pyrrol-2-yl]prop-2-enoate
CID 68919865
ethyl (E)-4-[4-chloro-N-[(4,6-dimethoxycyclohexa-1,5-dien-1-yl)methyl]-2-[(2,3-dimethoxyphenyl)-hydroxymethyl]anilino]-4-oxobut-2-enoate
CID 71084501
N-[5-chloro-2-[(2,3-dimethoxyphenyl)-hydroxymethyl]phenyl]-2,2-dimethylpropanamide
CID 57177618
(S)-(2-amino-5-chlorophenyl)-(3-methoxy-2-methylphenyl)methanol
CID 129395304
ethyl 2-[(2,3-dimethoxyphenyl)-hydroxymethyl]butanoate
CID 62394370
ethyl 2-[(2,3-dimethoxyphenyl)-hydroxymethyl]-3-methylbutanoate
CID 62397786
(2,3-dimethoxyphenyl)-(2,3,4-trifluorophenyl)methanol
CID 63895257
[4-chloro-2-[(3-chloro-2-methoxyphenyl)-hydroxymethyl]phenyl]carbamic acid
CID 68918668

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-chloro-2-[(2,3-dimethoxyphenyl)-hydroxymethyl]phenyl]-7-hydroxy-6-methyl-2-azabicyclo[3.2.0]hepta-1(5),3-diene-6-carboxylate?
The IUPAC name of ethyl 2-[4-chloro-2-[(2,3-dimethoxyphenyl)-hydroxymethyl]phenyl]-7-hydroxy-6-methyl-2-azabicyclo[3.2.0]hepta-1(5),3-diene-6-carboxylate (CID 70993435) is ethyl 2-[4-chloro-2-[(2,3-dimethoxyphenyl)-hydroxymethyl]phenyl]-7-hydroxy-6-methyl-2-azabicyclo[3.2.0]hepta-1(5),3-diene-6-carboxylate.
What is the SMILES notation for ethyl 2-[4-chloro-2-[(2,3-dimethoxyphenyl)-hydroxymethyl]phenyl]-7-hydroxy-6-methyl-2-azabicyclo[3.2.0]hepta-1(5),3-diene-6-carboxylate?
The canonical SMILES for ethyl 2-[4-chloro-2-[(2,3-dimethoxyphenyl)-hydroxymethyl]phenyl]-7-hydroxy-6-methyl-2-azabicyclo[3.2.0]hepta-1(5),3-diene-6-carboxylate is CCOC(=O)C1(C)c2ccn(-c3ccc(Cl)cc3C(O)c3cccc(OC)c3OC)c2C1O.
What is the InChIKey of ethyl 2-[4-chloro-2-[(2,3-dimethoxyphenyl)-hydroxymethyl]phenyl]-7-hydroxy-6-methyl-2-azabicyclo[3.2.0]hepta-1(5),3-diene-6-carboxylate?
The InChIKey is YGHLCEZNOPXRNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClNO6/c1-5-33-24(30)25(2)17-11-12-27(20(17)23(25)29)18-10-9-14(26)13-16(18)21(28)15-7-6-8-19(31-3)22(15)32-4/h6-13,21,23,28-29H,5H2,1-4H3.
What are the key properties of ethyl 2-[4-chloro-2-[(2,3-dimethoxyphenyl)-hydroxymethyl]phenyl]-7-hydroxy-6-methyl-2-azabicyclo[3.2.0]hepta-1(5),3-diene-6-carboxylate?
ethyl 2-[4-chloro-2-[(2,3-dimethoxyphenyl)-hydroxymethyl]phenyl]-7-hydroxy-6-methyl-2-azabicyclo[3.2.0]hepta-1(5),3-diene-6-carboxylate has a molecular weight of 471.94 g/mol, XLogP of 4.10, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-chloro-2-[(2,3-dimethoxyphenyl)-hydroxymethyl]phenyl]-7-hydroxy-6-methyl-2-azabicyclo[3.2.0]hepta-1(5),3-diene-6-carboxylate is sourced from PubChem (CID 70993435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).