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

C31H26Cl2N4O6 — CID 131736920

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

cis-methyl (3R,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-4-(1,3-dioxoisoindol-2-yl)cyclopentane-1-carboxylate (PubChem CID 131736920) has the molecular formula C31H26Cl2N4O6 and a molecular weight of 621.48 g/mol. Its IUPAC name is cis-methyl (3R,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-4-(1,3-dioxoisoindol-2-yl)cyclopentane-1-carboxylate.

Molecular Properties

• Compound Name: cis-methyl (3R,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-4-(1,3-dioxoisoindol-2-yl)cyclopentane-1-carboxylate
• PubChem CID: 131736920
• Molecular Formula: C31H26Cl2N4O6
• Molecular Weight: 621.48 g/mol
• Exact Mass: 620.12
• IUPAC Name: cis-methyl (3R,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-4-(1,3-dioxoisoindol-2-yl)cyclopentane-1-carboxylate
• SMILES: COC(=O)C1C[C@@H](Nc2ncc3cc(-c4c(Cl)c(OC)cc(OC)c4Cl)ccc3n2)[C@@H](N2C(=O)c3ccccc3C2=O)C1
• InChI: InChI=1S/C31H26Cl2N4O6/c1-41-23-13-24(42-2)27(33)25(26(23)32)15-8-9-20-17(10-15)14-34-31(35-20)36-21-11-16(30(40)43-3)12-22(21)37-28(38)18-6-4-5-7-19(18)29(37)39/h4-10,13-14,16,21-22H,11-12H2,1-3H3,(H,34,35,36)/t16?,21-,22+/m1/s1
• InChIKey: UDQHHIWWSCYIQD-JLYBBMSXSA-N
• XLogP: 5.65
• TPSA: 119.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.48
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cis-methyl (3R,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-4-(1,3-dioxoisoindol-2-yl)cyclopentane-1-carboxylate?

The IUPAC name of cis-methyl (3R,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-4-(1,3-dioxoisoindol-2-yl)cyclopentane-1-carboxylate (CID 131736920) is cis-methyl (3R,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-4-(1,3-dioxoisoindol-2-yl)cyclopentane-1-carboxylate.

What is the SMILES notation for cis-methyl (3R,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-4-(1,3-dioxoisoindol-2-yl)cyclopentane-1-carboxylate?

The canonical SMILES for cis-methyl (3R,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-4-(1,3-dioxoisoindol-2-yl)cyclopentane-1-carboxylate is COC(=O)C1C[C@@H](Nc2ncc3cc(-c4c(Cl)c(OC)cc(OC)c4Cl)ccc3n2)[C@@H](N2C(=O)c3ccccc3C2=O)C1.

What is the InChIKey of cis-methyl (3R,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-4-(1,3-dioxoisoindol-2-yl)cyclopentane-1-carboxylate?

The InChIKey is UDQHHIWWSCYIQD-JLYBBMSXSA-N. The full InChI is InChI=1S/C31H26Cl2N4O6/c1-41-23-13-24(42-2)27(33)25(26(23)32)15-8-9-20-17(10-15)14-34-31(35-20)36-21-11-16(30(40)43-3)12-22(21)37-28(38)18-6-4-5-7-19(18)29(37)39/h4-10,13-14,16,21-22H,11-12H2,1-3H3,(H,34,35,36)/t16?,21-,22+/m1/s1.

What are the key properties of cis-methyl (3R,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-4-(1,3-dioxoisoindol-2-yl)cyclopentane-1-carboxylate?

cis-methyl (3R,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-4-(1,3-dioxoisoindol-2-yl)cyclopentane-1-carboxylate has a molecular weight of 621.48 g/mol, XLogP of 5.65, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for cis-methyl (3R,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-4-(1,3-dioxoisoindol-2-yl)cyclopentane-1-carboxylate is sourced from PubChem (CID 131736920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).