tert-butyl 3-[(1R)-2-[[2-[(1-acetylpiperidin-4-yl)amino]-3-ethoxypyridine-4-carbonyl]amino]-1-hydroxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C31H43N5O6 — CID 155130964

About tert-butyl 3-[(1R)-2-[[2-[(1-acetylpiperidin-4-yl)amino]-3-ethoxypyridine-4-carbonyl]amino]-1-hydroxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 3-[(1R)-2-[[2-[(1-acetylpiperidin-4-yl)amino]-3-ethoxypyridine-4-carbonyl]amino]-1-hydroxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 155130964) has the molecular formula C31H43N5O6 and a molecular weight of 581.71 g/mol. Its IUPAC name is tert-butyl 3-[(1R)-2-[[2-[(1-acetylpiperidin-4-yl)amino]-3-ethoxypyridine-4-carbonyl]amino]-1-hydroxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[(1R)-2-[[2-[(1-acetylpiperidin-4-yl)amino]-3-ethoxypyridine-4-carbonyl]amino]-1-hydroxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• PubChem CID: 155130964
• Molecular Formula: C31H43N5O6
• Molecular Weight: 581.71 g/mol
• Exact Mass: 581.32
• IUPAC Name: tert-butyl 3-[(1R)-2-[[2-[(1-acetylpiperidin-4-yl)amino]-3-ethoxypyridine-4-carbonyl]amino]-1-hydroxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• SMILES: CCOc1c(C(=O)NC[C@@H](O)C2Cc3ccccc3CN2C(=O)OC(C)(C)C)ccnc1NC1CCN(C(C)=O)CC1
• InChI: InChI=1S/C31H43N5O6/c1-6-41-27-24(11-14-32-28(27)34-23-12-15-35(16-13-23)20(2)37)29(39)33-18-26(38)25-17-21-9-7-8-10-22(21)19-36(25)30(40)42-31(3,4)5/h7-11,14,23,25-26,38H,6,12-13,15-19H2,1-5H3,(H,32,34)(H,33,39)/t25?,26-/m1/s1
• InChIKey: LAAMOXQCRIMWED-FXDYGKIASA-N
• XLogP: 3.36
• TPSA: 133.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.71
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(1R)-2-[[2-[(1-acetylpiperidin-4-yl)amino]-3-ethoxypyridine-4-carbonyl]amino]-1-hydroxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The IUPAC name of tert-butyl 3-[(1R)-2-[[2-[(1-acetylpiperidin-4-yl)amino]-3-ethoxypyridine-4-carbonyl]amino]-1-hydroxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 155130964) is tert-butyl 3-[(1R)-2-[[2-[(1-acetylpiperidin-4-yl)amino]-3-ethoxypyridine-4-carbonyl]amino]-1-hydroxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

What is the SMILES notation for tert-butyl 3-[(1R)-2-[[2-[(1-acetylpiperidin-4-yl)amino]-3-ethoxypyridine-4-carbonyl]amino]-1-hydroxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The canonical SMILES for tert-butyl 3-[(1R)-2-[[2-[(1-acetylpiperidin-4-yl)amino]-3-ethoxypyridine-4-carbonyl]amino]-1-hydroxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CCOc1c(C(=O)NC[C@@H](O)C2Cc3ccccc3CN2C(=O)OC(C)(C)C)ccnc1NC1CCN(C(C)=O)CC1.

What is the InChIKey of tert-butyl 3-[(1R)-2-[[2-[(1-acetylpiperidin-4-yl)amino]-3-ethoxypyridine-4-carbonyl]amino]-1-hydroxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The InChIKey is LAAMOXQCRIMWED-FXDYGKIASA-N. The full InChI is InChI=1S/C31H43N5O6/c1-6-41-27-24(11-14-32-28(27)34-23-12-15-35(16-13-23)20(2)37)29(39)33-18-26(38)25-17-21-9-7-8-10-22(21)19-36(25)30(40)42-31(3,4)5/h7-11,14,23,25-26,38H,6,12-13,15-19H2,1-5H3,(H,32,34)(H,33,39)/t25?,26-/m1/s1.

What are the key properties of tert-butyl 3-[(1R)-2-[[2-[(1-acetylpiperidin-4-yl)amino]-3-ethoxypyridine-4-carbonyl]amino]-1-hydroxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

tert-butyl 3-[(1R)-2-[[2-[(1-acetylpiperidin-4-yl)amino]-3-ethoxypyridine-4-carbonyl]amino]-1-hydroxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 581.71 g/mol, XLogP of 3.36, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[(1R)-2-[[2-[(1-acetylpiperidin-4-yl)amino]-3-ethoxypyridine-4-carbonyl]amino]-1-hydroxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 155130964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).