methyl N-(1,1-dioxothiolan-3-yl)-N-[3-[(1S,5R)-3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]propyl]carbamate

C29H40N4O6S — CID 66858926

About methyl N-(1,1-dioxothiolan-3-yl)-N-[3-[(1S,5R)-3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]propyl]carbamate

methyl N-(1,1-dioxothiolan-3-yl)-N-[3-[(1S,5R)-3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]propyl]carbamate (PubChem CID 66858926) has the molecular formula C29H40N4O6S and a molecular weight of 572.73 g/mol. Its IUPAC name is methyl N-(1,1-dioxothiolan-3-yl)-N-[3-[(1S,5R)-3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]propyl]carbamate.

Molecular Properties

• Compound Name: methyl N-(1,1-dioxothiolan-3-yl)-N-[3-[(1S,5R)-3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]propyl]carbamate
• PubChem CID: 66858926
• Molecular Formula: C29H40N4O6S
• Molecular Weight: 572.73 g/mol
• Exact Mass: 572.27
• IUPAC Name: methyl N-(1,1-dioxothiolan-3-yl)-N-[3-[(1S,5R)-3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]propyl]carbamate
• SMILES: COC(=O)N(CCCN1[C@@H]2CC[C@H]1CC(NC(=O)c1cc3ccccc3n(C(C)C)c1=O)C2)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C29H40N4O6S/c1-19(2)33-26-8-5-4-7-20(26)15-25(28(33)35)27(34)30-21-16-22-9-10-23(17-21)31(22)12-6-13-32(29(36)39-3)24-11-14-40(37,38)18-24/h4-5,7-8,15,19,21-24H,6,9-14,16-18H2,1-3H3,(H,30,34)/t21?,22-,23+,24?
• InChIKey: OFGIOEBETTXDQN-VVTBANEOSA-N
• XLogP: 2.95
• TPSA: 118.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.73
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-(1,1-dioxothiolan-3-yl)-N-[3-[(1S,5R)-3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]propyl]carbamate?

The IUPAC name of methyl N-(1,1-dioxothiolan-3-yl)-N-[3-[(1S,5R)-3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]propyl]carbamate (CID 66858926) is methyl N-(1,1-dioxothiolan-3-yl)-N-[3-[(1S,5R)-3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]propyl]carbamate.

What is the SMILES notation for methyl N-(1,1-dioxothiolan-3-yl)-N-[3-[(1S,5R)-3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]propyl]carbamate?

The canonical SMILES for methyl N-(1,1-dioxothiolan-3-yl)-N-[3-[(1S,5R)-3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]propyl]carbamate is COC(=O)N(CCCN1[C@@H]2CC[C@H]1CC(NC(=O)c1cc3ccccc3n(C(C)C)c1=O)C2)C1CCS(=O)(=O)C1.

What is the InChIKey of methyl N-(1,1-dioxothiolan-3-yl)-N-[3-[(1S,5R)-3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]propyl]carbamate?

The InChIKey is OFGIOEBETTXDQN-VVTBANEOSA-N. The full InChI is InChI=1S/C29H40N4O6S/c1-19(2)33-26-8-5-4-7-20(26)15-25(28(33)35)27(34)30-21-16-22-9-10-23(17-21)31(22)12-6-13-32(29(36)39-3)24-11-14-40(37,38)18-24/h4-5,7-8,15,19,21-24H,6,9-14,16-18H2,1-3H3,(H,30,34)/t21?,22-,23+,24?.

What are the key properties of methyl N-(1,1-dioxothiolan-3-yl)-N-[3-[(1S,5R)-3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]propyl]carbamate?

methyl N-(1,1-dioxothiolan-3-yl)-N-[3-[(1S,5R)-3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]propyl]carbamate has a molecular weight of 572.73 g/mol, XLogP of 2.95, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-(1,1-dioxothiolan-3-yl)-N-[3-[(1S,5R)-3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]propyl]carbamate is sourced from PubChem (CID 66858926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).