tert-butyl (3R)-3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-5-[1-[2-[2-tert-butyl-4-(3-methoxypropylamino)pyrimidin-5-yl]-2-oxoethyl]-2-(2-methylpropyl)cyclopropyl]piperidine-1-carboxylate

C41H67N5O5 — CID 143792949

About tert-butyl (3R)-3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-5-[1-[2-[2-tert-butyl-4-(3-methoxypropylamino)pyrimidin-5-yl]-2-oxoethyl]-2-(2-methylpropyl)cyclopropyl]piperidine-1-carboxylate

tert-butyl (3R)-3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-5-[1-[2-[2-tert-butyl-4-(3-methoxypropylamino)pyrimidin-5-yl]-2-oxoethyl]-2-(2-methylpropyl)cyclopropyl]piperidine-1-carboxylate (PubChem CID 143792949) has the molecular formula C41H67N5O5 and a molecular weight of 710.02 g/mol. Its IUPAC name is tert-butyl (3R)-3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-5-[1-[2-[2-tert-butyl-4-(3-methoxypropylamino)pyrimidin-5-yl]-2-oxoethyl]-2-(2-methylpropyl)cyclopropyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-5-[1-[2-[2-tert-butyl-4-(3-methoxypropylamino)pyrimidin-5-yl]-2-oxoethyl]-2-(2-methylpropyl)cyclopropyl]piperidine-1-carboxylate
• PubChem CID: 143792949
• Molecular Formula: C41H67N5O5
• Molecular Weight: 710.02 g/mol
• Exact Mass: 709.51
• IUPAC Name: tert-butyl (3R)-3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-5-[1-[2-[2-tert-butyl-4-(3-methoxypropylamino)pyrimidin-5-yl]-2-oxoethyl]-2-(2-methylpropyl)cyclopropyl]piperidine-1-carboxylate
• SMILES: COCCCNc1nc(C(C)(C)C)ncc1C(=O)CC1(C2C[C@@H](C(=O)N3CCCC4CCCCC43)CN(C(=O)OC(C)(C)C)C2)CC1CC(C)C
• InChI: InChI=1S/C41H67N5O5/c1-27(2)20-30-22-41(30,23-34(47)32-24-43-37(39(3,4)5)44-35(32)42-17-13-19-50-9)31-21-29(25-45(26-31)38(49)51-40(6,7)8)36(48)46-18-12-15-28-14-10-11-16-33(28)46/h24,27-31,33H,10-23,25-26H2,1-9H3,(H,42,43,44)/t28?,29-,30?,31?,33?,41?/m1/s1
• InChIKey: RGFPMQYRUCALOG-IDZIYOJPSA-N
• XLogP: 7.90
• TPSA: 113.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.02
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-5-[1-[2-[2-tert-butyl-4-(3-methoxypropylamino)pyrimidin-5-yl]-2-oxoethyl]-2-(2-methylpropyl)cyclopropyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3R)-3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-5-[1-[2-[2-tert-butyl-4-(3-methoxypropylamino)pyrimidin-5-yl]-2-oxoethyl]-2-(2-methylpropyl)cyclopropyl]piperidine-1-carboxylate (CID 143792949) is tert-butyl (3R)-3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-5-[1-[2-[2-tert-butyl-4-(3-methoxypropylamino)pyrimidin-5-yl]-2-oxoethyl]-2-(2-methylpropyl)cyclopropyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R)-3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-5-[1-[2-[2-tert-butyl-4-(3-methoxypropylamino)pyrimidin-5-yl]-2-oxoethyl]-2-(2-methylpropyl)cyclopropyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R)-3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-5-[1-[2-[2-tert-butyl-4-(3-methoxypropylamino)pyrimidin-5-yl]-2-oxoethyl]-2-(2-methylpropyl)cyclopropyl]piperidine-1-carboxylate is COCCCNc1nc(C(C)(C)C)ncc1C(=O)CC1(C2C[C@@H](C(=O)N3CCCC4CCCCC43)CN(C(=O)OC(C)(C)C)C2)CC1CC(C)C.

What is the InChIKey of tert-butyl (3R)-3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-5-[1-[2-[2-tert-butyl-4-(3-methoxypropylamino)pyrimidin-5-yl]-2-oxoethyl]-2-(2-methylpropyl)cyclopropyl]piperidine-1-carboxylate?

The InChIKey is RGFPMQYRUCALOG-IDZIYOJPSA-N. The full InChI is InChI=1S/C41H67N5O5/c1-27(2)20-30-22-41(30,23-34(47)32-24-43-37(39(3,4)5)44-35(32)42-17-13-19-50-9)31-21-29(25-45(26-31)38(49)51-40(6,7)8)36(48)46-18-12-15-28-14-10-11-16-33(28)46/h24,27-31,33H,10-23,25-26H2,1-9H3,(H,42,43,44)/t28?,29-,30?,31?,33?,41?/m1/s1.

What are the key properties of tert-butyl (3R)-3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-5-[1-[2-[2-tert-butyl-4-(3-methoxypropylamino)pyrimidin-5-yl]-2-oxoethyl]-2-(2-methylpropyl)cyclopropyl]piperidine-1-carboxylate?

tert-butyl (3R)-3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-5-[1-[2-[2-tert-butyl-4-(3-methoxypropylamino)pyrimidin-5-yl]-2-oxoethyl]-2-(2-methylpropyl)cyclopropyl]piperidine-1-carboxylate has a molecular weight of 710.02 g/mol, XLogP of 7.90, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-5-[1-[2-[2-tert-butyl-4-(3-methoxypropylamino)pyrimidin-5-yl]-2-oxoethyl]-2-(2-methylpropyl)cyclopropyl]piperidine-1-carboxylate is sourced from PubChem (CID 143792949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).