[1-[(1S,5R)-3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-3-[3-(2-oxopropylamino)pyrrolidin-1-yl]propan-2-yl] N-methylcarbamate

C32H46N6O5 — CID 68864850

About [1-[(1S,5R)-3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-3-[3-(2-oxopropylamino)pyrrolidin-1-yl]propan-2-yl] N-methylcarbamate

[1-[(1S,5R)-3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-3-[3-(2-oxopropylamino)pyrrolidin-1-yl]propan-2-yl] N-methylcarbamate (PubChem CID 68864850) has the molecular formula C32H46N6O5 and a molecular weight of 594.76 g/mol. Its IUPAC name is [1-[(1S,5R)-3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-3-[3-(2-oxopropylamino)pyrrolidin-1-yl]propan-2-yl] N-methylcarbamate.

Molecular Properties

• Compound Name: [1-[(1S,5R)-3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-3-[3-(2-oxopropylamino)pyrrolidin-1-yl]propan-2-yl] N-methylcarbamate
• PubChem CID: 68864850
• Molecular Formula: C32H46N6O5
• Molecular Weight: 594.76 g/mol
• Exact Mass: 594.35
• IUPAC Name: [1-[(1S,5R)-3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-3-[3-(2-oxopropylamino)pyrrolidin-1-yl]propan-2-yl] N-methylcarbamate
• SMILES: CNC(=O)OC(CN1CCC(NCC(C)=O)C1)CN1[C@@H]2CC[C@H]1CC(NC(=O)c1cc3ccccc3n(C(C)C)c1=O)C2
• InChI: InChI=1S/C32H46N6O5/c1-20(2)38-29-8-6-5-7-22(29)13-28(31(38)41)30(40)35-24-14-25-9-10-26(15-24)37(25)19-27(43-32(42)33-4)18-36-12-11-23(17-36)34-16-21(3)39/h5-8,13,20,23-27,34H,9-12,14-19H2,1-4H3,(H,33,42)(H,35,40)/t23?,24?,25-,26+,27?
• InChIKey: INCGUZCKQCMHEA-KUTWWHHOSA-N
• XLogP: 2.29
• TPSA: 125.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.76
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of [1-[(1S,5R)-3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-3-[3-(2-oxopropylamino)pyrrolidin-1-yl]propan-2-yl] N-methylcarbamate (CID 68864850) is [1-[(1S,5R)-3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-3-[3-(2-oxopropylamino)pyrrolidin-1-yl]propan-2-yl] N-methylcarbamate.

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

The canonical SMILES for [1-[(1S,5R)-3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-3-[3-(2-oxopropylamino)pyrrolidin-1-yl]propan-2-yl] N-methylcarbamate is CNC(=O)OC(CN1CCC(NCC(C)=O)C1)CN1[C@@H]2CC[C@H]1CC(NC(=O)c1cc3ccccc3n(C(C)C)c1=O)C2.

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

The InChIKey is INCGUZCKQCMHEA-KUTWWHHOSA-N. The full InChI is InChI=1S/C32H46N6O5/c1-20(2)38-29-8-6-5-7-22(29)13-28(31(38)41)30(40)35-24-14-25-9-10-26(15-24)37(25)19-27(43-32(42)33-4)18-36-12-11-23(17-36)34-16-21(3)39/h5-8,13,20,23-27,34H,9-12,14-19H2,1-4H3,(H,33,42)(H,35,40)/t23?,24?,25-,26+,27?.

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

[1-[(1S,5R)-3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-3-[3-(2-oxopropylamino)pyrrolidin-1-yl]propan-2-yl] N-methylcarbamate has a molecular weight of 594.76 g/mol, XLogP of 2.29, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(1S,5R)-3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-3-[3-(2-oxopropylamino)pyrrolidin-1-yl]propan-2-yl] N-methylcarbamate is sourced from PubChem (CID 68864850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).