propan-2-yl 4-[(1S)-1-[[5-[3-(2-cyanopyrrolidine-1-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate

C31H39N5O4 — CID 66822710

About propan-2-yl 4-[(1S)-1-[[5-[3-(2-cyanopyrrolidine-1-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate

propan-2-yl 4-[(1S)-1-[[5-[3-(2-cyanopyrrolidine-1-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate (PubChem CID 66822710) has the molecular formula C31H39N5O4 and a molecular weight of 545.68 g/mol. Its IUPAC name is propan-2-yl 4-[(1S)-1-[[5-[3-(2-cyanopyrrolidine-1-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 4-[(1S)-1-[[5-[3-(2-cyanopyrrolidine-1-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate
• PubChem CID: 66822710
• Molecular Formula: C31H39N5O4
• Molecular Weight: 545.68 g/mol
• Exact Mass: 545.30
• IUPAC Name: propan-2-yl 4-[(1S)-1-[[5-[3-(2-cyanopyrrolidine-1-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate
• SMILES: CC(C)OC(=O)N1CCC([C@H](C)Oc2ccc(-c3ccc4c(c3)CNC(C(=O)N3CCCC3C#N)C4)cn2)CC1
• InChI: InChI=1S/C31H39N5O4/c1-20(2)39-31(38)35-13-10-22(11-14-35)21(3)40-29-9-8-25(18-34-29)23-6-7-24-16-28(33-19-26(24)15-23)30(37)36-12-4-5-27(36)17-32/h6-9,15,18,20-22,27-28,33H,4-5,10-14,16,19H2,1-3H3/t21-,27?,28?/m0/s1
• InChIKey: MHVCOAMLMHDORP-KXJCJMOQSA-N
• XLogP: 4.30
• TPSA: 107.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.68
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[(1S)-1-[[5-[3-(2-cyanopyrrolidine-1-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate?

The IUPAC name of propan-2-yl 4-[(1S)-1-[[5-[3-(2-cyanopyrrolidine-1-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate (CID 66822710) is propan-2-yl 4-[(1S)-1-[[5-[3-(2-cyanopyrrolidine-1-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate.

What is the SMILES notation for propan-2-yl 4-[(1S)-1-[[5-[3-(2-cyanopyrrolidine-1-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate?

The canonical SMILES for propan-2-yl 4-[(1S)-1-[[5-[3-(2-cyanopyrrolidine-1-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate is CC(C)OC(=O)N1CCC([C@H](C)Oc2ccc(-c3ccc4c(c3)CNC(C(=O)N3CCCC3C#N)C4)cn2)CC1.

What is the InChIKey of propan-2-yl 4-[(1S)-1-[[5-[3-(2-cyanopyrrolidine-1-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate?

The InChIKey is MHVCOAMLMHDORP-KXJCJMOQSA-N. The full InChI is InChI=1S/C31H39N5O4/c1-20(2)39-31(38)35-13-10-22(11-14-35)21(3)40-29-9-8-25(18-34-29)23-6-7-24-16-28(33-19-26(24)15-23)30(37)36-12-4-5-27(36)17-32/h6-9,15,18,20-22,27-28,33H,4-5,10-14,16,19H2,1-3H3/t21-,27?,28?/m0/s1.

What are the key properties of propan-2-yl 4-[(1S)-1-[[5-[3-(2-cyanopyrrolidine-1-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate?

propan-2-yl 4-[(1S)-1-[[5-[3-(2-cyanopyrrolidine-1-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate has a molecular weight of 545.68 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 4-[(1S)-1-[[5-[3-(2-cyanopyrrolidine-1-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 66822710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).