quinolin-8-yl N-[3-(4-hydroxyphenyl)-1-oxo-1-[6-oxo-4-(pyridine-3-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]propan-2-yl]carbamate

C31H27N5O8S — CID 87614687

About quinolin-8-yl N-[3-(4-hydroxyphenyl)-1-oxo-1-[6-oxo-4-(pyridine-3-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]propan-2-yl]carbamate

quinolin-8-yl N-[3-(4-hydroxyphenyl)-1-oxo-1-[6-oxo-4-(pyridine-3-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]propan-2-yl]carbamate (PubChem CID 87614687) has the molecular formula C31H27N5O8S and a molecular weight of 629.65 g/mol. Its IUPAC name is quinolin-8-yl N-[3-(4-hydroxyphenyl)-1-oxo-1-[6-oxo-4-(pyridine-3-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]propan-2-yl]carbamate.

Molecular Properties

• Compound Name: quinolin-8-yl N-[3-(4-hydroxyphenyl)-1-oxo-1-[6-oxo-4-(pyridine-3-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]propan-2-yl]carbamate
• PubChem CID: 87614687
• Molecular Formula: C31H27N5O8S
• Molecular Weight: 629.65 g/mol
• Exact Mass: 629.16
• IUPAC Name: quinolin-8-yl N-[3-(4-hydroxyphenyl)-1-oxo-1-[6-oxo-4-(pyridine-3-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]propan-2-yl]carbamate
• SMILES: O=C(NC(Cc1ccc(O)cc1)C(=O)N1CCC2C1C(=O)CN2S(=O)(=O)C(=O)c1cccnc1)Oc1cccc2cccnc12
• InChI: InChI=1S/C31H27N5O8S/c37-22-10-8-19(9-11-22)16-23(34-31(41)44-26-7-1-4-20-5-3-14-33-27(20)26)29(39)35-15-12-24-28(35)25(38)18-36(24)45(42,43)30(40)21-6-2-13-32-17-21/h1-11,13-14,17,23-24,28,37H,12,15-16,18H2,(H,34,41)
• InChIKey: JESBEFGJXPKINB-UHFFFAOYSA-N
• XLogP: 2.06
• TPSA: 176.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.65
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of quinolin-8-yl N-[3-(4-hydroxyphenyl)-1-oxo-1-[6-oxo-4-(pyridine-3-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]propan-2-yl]carbamate?

The IUPAC name of quinolin-8-yl N-[3-(4-hydroxyphenyl)-1-oxo-1-[6-oxo-4-(pyridine-3-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]propan-2-yl]carbamate (CID 87614687) is quinolin-8-yl N-[3-(4-hydroxyphenyl)-1-oxo-1-[6-oxo-4-(pyridine-3-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]propan-2-yl]carbamate.

What is the SMILES notation for quinolin-8-yl N-[3-(4-hydroxyphenyl)-1-oxo-1-[6-oxo-4-(pyridine-3-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]propan-2-yl]carbamate?

The canonical SMILES for quinolin-8-yl N-[3-(4-hydroxyphenyl)-1-oxo-1-[6-oxo-4-(pyridine-3-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]propan-2-yl]carbamate is O=C(NC(Cc1ccc(O)cc1)C(=O)N1CCC2C1C(=O)CN2S(=O)(=O)C(=O)c1cccnc1)Oc1cccc2cccnc12.

What is the InChIKey of quinolin-8-yl N-[3-(4-hydroxyphenyl)-1-oxo-1-[6-oxo-4-(pyridine-3-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]propan-2-yl]carbamate?

The InChIKey is JESBEFGJXPKINB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N5O8S/c37-22-10-8-19(9-11-22)16-23(34-31(41)44-26-7-1-4-20-5-3-14-33-27(20)26)29(39)35-15-12-24-28(35)25(38)18-36(24)45(42,43)30(40)21-6-2-13-32-17-21/h1-11,13-14,17,23-24,28,37H,12,15-16,18H2,(H,34,41).

What are the key properties of quinolin-8-yl N-[3-(4-hydroxyphenyl)-1-oxo-1-[6-oxo-4-(pyridine-3-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]propan-2-yl]carbamate?

quinolin-8-yl N-[3-(4-hydroxyphenyl)-1-oxo-1-[6-oxo-4-(pyridine-3-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]propan-2-yl]carbamate has a molecular weight of 629.65 g/mol, XLogP of 2.06, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for quinolin-8-yl N-[3-(4-hydroxyphenyl)-1-oxo-1-[6-oxo-4-(pyridine-3-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]propan-2-yl]carbamate is sourced from PubChem (CID 87614687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).