N-[8-[(2R)-3-(1,1-dioxo-1,4-thiazinan-4-yl)-2-hydroxypropyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide

C27H38N4O5S — CID 11577358

About N-[8-[(2R)-3-(1,1-dioxo-1,4-thiazinan-4-yl)-2-hydroxypropyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide

N-[8-[(2R)-3-(1,1-dioxo-1,4-thiazinan-4-yl)-2-hydroxypropyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide (PubChem CID 11577358) has the molecular formula C27H38N4O5S and a molecular weight of 530.69 g/mol. Its IUPAC name is N-[8-[(2R)-3-(1,1-dioxo-1,4-thiazinan-4-yl)-2-hydroxypropyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide.

Molecular Properties

• Compound Name: N-[8-[(2R)-3-(1,1-dioxo-1,4-thiazinan-4-yl)-2-hydroxypropyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide
• PubChem CID: 11577358
• Molecular Formula: C27H38N4O5S
• Molecular Weight: 530.69 g/mol
• Exact Mass: 530.26
• IUPAC Name: N-[8-[(2R)-3-(1,1-dioxo-1,4-thiazinan-4-yl)-2-hydroxypropyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide
• SMILES: CC(C)n1c(=O)c(C(=O)NC2CC3CCC(C2)N3C[C@H](O)CN2CCS(=O)(=O)CC2)cc2ccccc21
• InChI: InChI=1S/C27H38N4O5S/c1-18(2)31-25-6-4-3-5-19(25)13-24(27(31)34)26(33)28-20-14-21-7-8-22(15-20)30(21)17-23(32)16-29-9-11-37(35,36)12-10-29/h3-6,13,18,20-23,32H,7-12,14-17H2,1-2H3,(H,28,33)/t20?,21?,22?,23-/m1/s1
• InChIKey: OQBZFWZJPKCDTI-LYUBNGADSA-N
• XLogP: 1.40
• TPSA: 111.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.69
LogP ≤ 5	1.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[8-[(2R)-3-(1,1-dioxo-1,4-thiazinan-4-yl)-2-hydroxypropyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide?

The IUPAC name of N-[8-[(2R)-3-(1,1-dioxo-1,4-thiazinan-4-yl)-2-hydroxypropyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide (CID 11577358) is N-[8-[(2R)-3-(1,1-dioxo-1,4-thiazinan-4-yl)-2-hydroxypropyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide.

What is the SMILES notation for N-[8-[(2R)-3-(1,1-dioxo-1,4-thiazinan-4-yl)-2-hydroxypropyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide?

The canonical SMILES for N-[8-[(2R)-3-(1,1-dioxo-1,4-thiazinan-4-yl)-2-hydroxypropyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide is CC(C)n1c(=O)c(C(=O)NC2CC3CCC(C2)N3C[C@H](O)CN2CCS(=O)(=O)CC2)cc2ccccc21.

What is the InChIKey of N-[8-[(2R)-3-(1,1-dioxo-1,4-thiazinan-4-yl)-2-hydroxypropyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide?

The InChIKey is OQBZFWZJPKCDTI-LYUBNGADSA-N. The full InChI is InChI=1S/C27H38N4O5S/c1-18(2)31-25-6-4-3-5-19(25)13-24(27(31)34)26(33)28-20-14-21-7-8-22(15-20)30(21)17-23(32)16-29-9-11-37(35,36)12-10-29/h3-6,13,18,20-23,32H,7-12,14-17H2,1-2H3,(H,28,33)/t20?,21?,22?,23-/m1/s1.

What are the key properties of N-[8-[(2R)-3-(1,1-dioxo-1,4-thiazinan-4-yl)-2-hydroxypropyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide?

N-[8-[(2R)-3-(1,1-dioxo-1,4-thiazinan-4-yl)-2-hydroxypropyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide has a molecular weight of 530.69 g/mol, XLogP of 1.40, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[8-[(2R)-3-(1,1-dioxo-1,4-thiazinan-4-yl)-2-hydroxypropyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide is sourced from PubChem (CID 11577358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).