methyl 1-[(9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]quinolin-2-yl)methyl]-4-[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]pyrrolidine-2-carboxylate

C29H30N4O6S — CID 71118984

About methyl 1-[(9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]quinolin-2-yl)methyl]-4-[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]pyrrolidine-2-carboxylate

methyl 1-[(9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]quinolin-2-yl)methyl]-4-[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]pyrrolidine-2-carboxylate (PubChem CID 71118984) has the molecular formula C29H30N4O6S and a molecular weight of 562.65 g/mol. Its IUPAC name is methyl 1-[(9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]quinolin-2-yl)methyl]-4-[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[(9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]quinolin-2-yl)methyl]-4-[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]pyrrolidine-2-carboxylate
• PubChem CID: 71118984
• Molecular Formula: C29H30N4O6S
• Molecular Weight: 562.65 g/mol
• Exact Mass: 562.19
• IUPAC Name: methyl 1-[(9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]quinolin-2-yl)methyl]-4-[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]pyrrolidine-2-carboxylate
• SMILES: COC(=O)C1CC(NC(=O)c2ccc3c(c2)NC(=O)CS3)CN1CC1COc2cnc3ccc(OC)cc3c2C1
• InChI: InChI=1S/C29H30N4O6S/c1-37-19-4-5-22-20(10-19)21-7-16(14-39-25(21)11-30-22)12-33-13-18(9-24(33)29(36)38-2)31-28(35)17-3-6-26-23(8-17)32-27(34)15-40-26/h3-6,8,10-11,16,18,24H,7,9,12-15H2,1-2H3,(H,31,35)(H,32,34)
• InChIKey: UBJTUKRJJUBAEL-UHFFFAOYSA-N
• XLogP: 2.88
• TPSA: 119.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.65
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]quinolin-2-yl)methyl]-4-[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]pyrrolidine-2-carboxylate?

The IUPAC name of methyl 1-[(9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]quinolin-2-yl)methyl]-4-[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]pyrrolidine-2-carboxylate (CID 71118984) is methyl 1-[(9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]quinolin-2-yl)methyl]-4-[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]pyrrolidine-2-carboxylate.

What is the SMILES notation for methyl 1-[(9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]quinolin-2-yl)methyl]-4-[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]pyrrolidine-2-carboxylate?

The canonical SMILES for methyl 1-[(9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]quinolin-2-yl)methyl]-4-[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]pyrrolidine-2-carboxylate is COC(=O)C1CC(NC(=O)c2ccc3c(c2)NC(=O)CS3)CN1CC1COc2cnc3ccc(OC)cc3c2C1.

What is the InChIKey of methyl 1-[(9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]quinolin-2-yl)methyl]-4-[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]pyrrolidine-2-carboxylate?

The InChIKey is UBJTUKRJJUBAEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O6S/c1-37-19-4-5-22-20(10-19)21-7-16(14-39-25(21)11-30-22)12-33-13-18(9-24(33)29(36)38-2)31-28(35)17-3-6-26-23(8-17)32-27(34)15-40-26/h3-6,8,10-11,16,18,24H,7,9,12-15H2,1-2H3,(H,31,35)(H,32,34).

What are the key properties of methyl 1-[(9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]quinolin-2-yl)methyl]-4-[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]pyrrolidine-2-carboxylate?

methyl 1-[(9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]quinolin-2-yl)methyl]-4-[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]pyrrolidine-2-carboxylate has a molecular weight of 562.65 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[(9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]quinolin-2-yl)methyl]-4-[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]pyrrolidine-2-carboxylate is sourced from PubChem (CID 71118984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).