(2-oxo-1-propan-2-ylquinolin-3-yl) N-[(1R,5S)-8-[(2R)-3-[formyl(methyl)amino]-2-hydroxypropyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate

C25H34N4O5 — CID 87602845

About (2-oxo-1-propan-2-ylquinolin-3-yl) N-[(1R,5S)-8-[(2R)-3-[formyl(methyl)amino]-2-hydroxypropyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate

(2-oxo-1-propan-2-ylquinolin-3-yl) N-[(1R,5S)-8-[(2R)-3-[formyl(methyl)amino]-2-hydroxypropyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate (PubChem CID 87602845) has the molecular formula C25H34N4O5 and a molecular weight of 470.57 g/mol. Its IUPAC name is (2-oxo-1-propan-2-ylquinolin-3-yl) N-[(1R,5S)-8-[(2R)-3-[formyl(methyl)amino]-2-hydroxypropyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate.

Molecular Properties

• Compound Name: (2-oxo-1-propan-2-ylquinolin-3-yl) N-[(1R,5S)-8-[(2R)-3-[formyl(methyl)amino]-2-hydroxypropyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate
• PubChem CID: 87602845
• Molecular Formula: C25H34N4O5
• Molecular Weight: 470.57 g/mol
• Exact Mass: 470.25
• IUPAC Name: (2-oxo-1-propan-2-ylquinolin-3-yl) N-[(1R,5S)-8-[(2R)-3-[formyl(methyl)amino]-2-hydroxypropyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate
• SMILES: CC(C)n1c(=O)c(OC(=O)NC2C[C@H]3CC[C@@H](C2)N3C[C@@H](O)CN(C)C=O)cc2ccccc21
• InChI: InChI=1S/C25H34N4O5/c1-16(2)29-22-7-5-4-6-17(22)10-23(24(29)32)34-25(33)26-18-11-19-8-9-20(12-18)28(19)14-21(31)13-27(3)15-30/h4-7,10,15-16,18-21,31H,8-9,11-14H2,1-3H3,(H,26,33)/t18?,19-,20+,21-/m0/s1
• InChIKey: RTHZKGBSTCLMAO-VTHDOGFWSA-N
• XLogP: 2.12
• TPSA: 104.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.57
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2-oxo-1-propan-2-ylquinolin-3-yl) N-[(1R,5S)-8-[(2R)-3-[formyl(methyl)amino]-2-hydroxypropyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate (CID 87602845) is (2-oxo-1-propan-2-ylquinolin-3-yl) N-[(1R,5S)-8-[(2R)-3-[formyl(methyl)amino]-2-hydroxypropyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate.

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

The canonical SMILES for (2-oxo-1-propan-2-ylquinolin-3-yl) N-[(1R,5S)-8-[(2R)-3-[formyl(methyl)amino]-2-hydroxypropyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate is CC(C)n1c(=O)c(OC(=O)NC2C[C@H]3CC[C@@H](C2)N3C[C@@H](O)CN(C)C=O)cc2ccccc21.

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

The InChIKey is RTHZKGBSTCLMAO-VTHDOGFWSA-N. The full InChI is InChI=1S/C25H34N4O5/c1-16(2)29-22-7-5-4-6-17(22)10-23(24(29)32)34-25(33)26-18-11-19-8-9-20(12-18)28(19)14-21(31)13-27(3)15-30/h4-7,10,15-16,18-21,31H,8-9,11-14H2,1-3H3,(H,26,33)/t18?,19-,20+,21-/m0/s1.

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

(2-oxo-1-propan-2-ylquinolin-3-yl) N-[(1R,5S)-8-[(2R)-3-[formyl(methyl)amino]-2-hydroxypropyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate has a molecular weight of 470.57 g/mol, XLogP of 2.12, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2-oxo-1-propan-2-ylquinolin-3-yl) N-[(1R,5S)-8-[(2R)-3-[formyl(methyl)amino]-2-hydroxypropyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate is sourced from PubChem (CID 87602845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).