methyl (1S)-3-amino-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]cyclopentane-1-carboxylate

C23H24Cl2N4O4 — CID 118048977

IUPACmethyl (1S)-3-amino-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]cyclopentane-1-carboxylate
SMILESCOC(=O)[C@H]1CC(N)C(Nc2ncc3cc(-c4c(Cl)c(OC)cc(OC)c4Cl)ccc3n2)C1
InChIInChI=1S/C23H24Cl2N4O4/c1-31-17-9-18(32-2)21(25)19(20(17)24)11-4-5-15-13(6-11)10-27-23(28-15)29-16-8-12(7-14(16)26)22(30)33-3/h4-6,9-10,12,14,16H,7-8,26H2,1-3H3,(H,27,28,29)/t12-,14?,16?/m0/s1
InChIKeyCOMVPBYQGHQMFM-YGONEPDPSA-N
MW491.38 g/mol
LogP4.31
Rot. Bonds6

About methyl (1S)-3-amino-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]cyclopentane-1-carboxylate

methyl (1S)-3-amino-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]cyclopentane-1-carboxylate (PubChem CID 118048977) has the molecular formula C23H24Cl2N4O4 and a molecular weight of 491.38 g/mol. Its IUPAC name is methyl (1S)-3-amino-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S)-3-amino-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]cyclopentane-1-carboxylate
PubChem CID118048977
Molecular FormulaC23H24Cl2N4O4
Molecular Weight491.38 g/mol
Exact Mass490.12
IUPAC Namemethyl (1S)-3-amino-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]cyclopentane-1-carboxylate
SMILESCOC(=O)[C@H]1CC(N)C(Nc2ncc3cc(-c4c(Cl)c(OC)cc(OC)c4Cl)ccc3n2)C1
InChIInChI=1S/C23H24Cl2N4O4/c1-31-17-9-18(32-2)21(25)19(20(17)24)11-4-5-15-13(6-11)10-27-23(28-15)29-16-8-12(7-14(16)26)22(30)33-3/h4-6,9-10,12,14,16H,7-8,26H2,1-3H3,(H,27,28,29)/t12-,14?,16?/m0/s1
InChIKeyCOMVPBYQGHQMFM-YGONEPDPSA-N
XLogP4.31
TPSA108.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.38
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl (1S)-3-amino-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]cyclopentane-1-carboxylate 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 methyl (1S)-3-amino-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]cyclopentane-1-carboxylate?
The IUPAC name of methyl (1S)-3-amino-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]cyclopentane-1-carboxylate (CID 118048977) is methyl (1S)-3-amino-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]cyclopentane-1-carboxylate.
What is the SMILES notation for methyl (1S)-3-amino-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]cyclopentane-1-carboxylate?
The canonical SMILES for methyl (1S)-3-amino-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]cyclopentane-1-carboxylate is COC(=O)[C@H]1CC(N)C(Nc2ncc3cc(-c4c(Cl)c(OC)cc(OC)c4Cl)ccc3n2)C1.
What is the InChIKey of methyl (1S)-3-amino-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]cyclopentane-1-carboxylate?
The InChIKey is COMVPBYQGHQMFM-YGONEPDPSA-N. The full InChI is InChI=1S/C23H24Cl2N4O4/c1-31-17-9-18(32-2)21(25)19(20(17)24)11-4-5-15-13(6-11)10-27-23(28-15)29-16-8-12(7-14(16)26)22(30)33-3/h4-6,9-10,12,14,16H,7-8,26H2,1-3H3,(H,27,28,29)/t12-,14?,16?/m0/s1.
What are the key properties of methyl (1S)-3-amino-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]cyclopentane-1-carboxylate?
methyl (1S)-3-amino-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]cyclopentane-1-carboxylate has a molecular weight of 491.38 g/mol, XLogP of 4.31, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S)-3-amino-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]cyclopentane-1-carboxylate is sourced from PubChem (CID 118048977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).