(2S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-2-(methoxymethyl)pyrrolidine-1-carboxylic acid

C23H24Cl2N4O5 — CID 138731772

IUPAC(2S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-2-(methoxymethyl)pyrrolidine-1-carboxylic acid
SMILESCOC[C@@H]1C[C@H](Nc2ncc3cc(-c4c(Cl)c(OC)cc(OC)c4Cl)ccc3n2)CN1C(=O)O
InChIInChI=1S/C23H24Cl2N4O5/c1-32-11-15-7-14(10-29(15)23(30)31)27-22-26-9-13-6-12(4-5-16(13)28-22)19-20(24)17(33-2)8-18(34-3)21(19)25/h4-6,8-9,14-15H,7,10-11H2,1-3H3,(H,30,31)(H,26,27,28)/t14-,15-/m0/s1
InChIKeyIQDGIEJITJFSCW-GJZGRUSLSA-N
MW507.37 g/mol
LogP4.80
Rot. Bonds7

About (2S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-2-(methoxymethyl)pyrrolidine-1-carboxylic acid

(2S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-2-(methoxymethyl)pyrrolidine-1-carboxylic acid (PubChem CID 138731772) has the molecular formula C23H24Cl2N4O5 and a molecular weight of 507.37 g/mol. Its IUPAC name is (2S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-2-(methoxymethyl)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-2-(methoxymethyl)pyrrolidine-1-carboxylic acid
PubChem CID138731772
Molecular FormulaC23H24Cl2N4O5
Molecular Weight507.37 g/mol
Exact Mass506.11
IUPAC Name(2S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-2-(methoxymethyl)pyrrolidine-1-carboxylic acid
SMILESCOC[C@@H]1C[C@H](Nc2ncc3cc(-c4c(Cl)c(OC)cc(OC)c4Cl)ccc3n2)CN1C(=O)O
InChIInChI=1S/C23H24Cl2N4O5/c1-32-11-15-7-14(10-29(15)23(30)31)27-22-26-9-13-6-12(4-5-16(13)28-22)19-20(24)17(33-2)8-18(34-3)21(19)25/h4-6,8-9,14-15H,7,10-11H2,1-3H3,(H,30,31)(H,26,27,28)/t14-,15-/m0/s1
InChIKeyIQDGIEJITJFSCW-GJZGRUSLSA-N
XLogP4.80
TPSA106.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.37
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-2-(methoxymethyl)pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-2-(methoxymethyl)pyrrolidine-1-carboxylic acid (CID 138731772) is (2S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-2-(methoxymethyl)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-2-(methoxymethyl)pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-2-(methoxymethyl)pyrrolidine-1-carboxylic acid is COC[C@@H]1C[C@H](Nc2ncc3cc(-c4c(Cl)c(OC)cc(OC)c4Cl)ccc3n2)CN1C(=O)O.
What is the InChIKey of (2S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-2-(methoxymethyl)pyrrolidine-1-carboxylic acid?
The InChIKey is IQDGIEJITJFSCW-GJZGRUSLSA-N. The full InChI is InChI=1S/C23H24Cl2N4O5/c1-32-11-15-7-14(10-29(15)23(30)31)27-22-26-9-13-6-12(4-5-16(13)28-22)19-20(24)17(33-2)8-18(34-3)21(19)25/h4-6,8-9,14-15H,7,10-11H2,1-3H3,(H,30,31)(H,26,27,28)/t14-,15-/m0/s1.
What are the key properties of (2S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-2-(methoxymethyl)pyrrolidine-1-carboxylic acid?
(2S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-2-(methoxymethyl)pyrrolidine-1-carboxylic acid has a molecular weight of 507.37 g/mol, XLogP of 4.80, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-2-(methoxymethyl)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 138731772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).