2-[(1-acetylpiperidin-4-yl)amino]-N-[(2R)-2-hydroxy-2-[(3S)-7-hydroxy-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-6-piperidin-1-ylpyridine-4-carboxamide;tert-butyl (3S)-3-[(1R)-2-[[2-[(1-acetylpiperidin-4-yl)amino]-6-piperidin-1-ylpyridine-4-carbonyl]amino]-1-hydroxyethyl]-7-(methoxymethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate

C65H92N12O11 — CID 175866531

About 2-[(1-acetylpiperidin-4-yl)amino]-N-[(2R)-2-hydroxy-2-[(3S)-7-hydroxy-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-6-piperidin-1-ylpyridine-4-carboxamide;tert-butyl (3S)-3-[(1R)-2-[[2-[(1-acetylpiperidin-4-yl)amino]-6-piperidin-1-ylpyridine-4-carbonyl]amino]-1-hydroxyethyl]-7-(methoxymethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate

2-[(1-acetylpiperidin-4-yl)amino]-N-[(2R)-2-hydroxy-2-[(3S)-7-hydroxy-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-6-piperidin-1-ylpyridine-4-carboxamide;tert-butyl (3S)-3-[(1R)-2-[[2-[(1-acetylpiperidin-4-yl)amino]-6-piperidin-1-ylpyridine-4-carbonyl]amino]-1-hydroxyethyl]-7-(methoxymethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 175866531) has the molecular formula C65H92N12O11 and a molecular weight of 1217.52 g/mol. Its IUPAC name is 2-[(1-acetylpiperidin-4-yl)amino]-N-[(2R)-2-hydroxy-2-[(3S)-7-hydroxy-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-6-piperidin-1-ylpyridine-4-carboxamide;tert-butyl (3S)-3-[(1R)-2-[[2-[(1-acetylpiperidin-4-yl)amino]-6-piperidin-1-ylpyridine-4-carbonyl]amino]-1-hydroxyethyl]-7-(methoxymethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

• Compound Name: 2-[(1-acetylpiperidin-4-yl)amino]-N-[(2R)-2-hydroxy-2-[(3S)-7-hydroxy-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-6-piperidin-1-ylpyridine-4-carboxamide;tert-butyl (3S)-3-[(1R)-2-[[2-[(1-acetylpiperidin-4-yl)amino]-6-piperidin-1-ylpyridine-4-carbonyl]amino]-1-hydroxyethyl]-7-(methoxymethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
• PubChem CID: 175866531
• Molecular Formula: C65H92N12O11
• Molecular Weight: 1217.52 g/mol
• Exact Mass: 1216.70
• IUPAC Name: 2-[(1-acetylpiperidin-4-yl)amino]-N-[(2R)-2-hydroxy-2-[(3S)-7-hydroxy-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-6-piperidin-1-ylpyridine-4-carboxamide;tert-butyl (3S)-3-[(1R)-2-[[2-[(1-acetylpiperidin-4-yl)amino]-6-piperidin-1-ylpyridine-4-carbonyl]amino]-1-hydroxyethyl]-7-(methoxymethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
• SMILES: CC(=O)N1CCC(Nc2cc(C(=O)NC[C@@H](O)[C@@H]3Cc4ccc(O)cc4CN3)cc(N3CCCCC3)n2)CC1.COCOc1ccc2c(c1)CN(C(=O)OC(C)(C)C)[C@H]([C@H](O)CNC(=O)c1cc(NC3CCN(C(C)=O)CC3)nc(N3CCCCC3)c1)C2
• InChI: InChI=1S/C36H52N6O7.C29H40N6O4/c1-24(43)40-15-11-28(12-16-40)38-32-19-26(20-33(39-32)41-13-7-6-8-14-41)34(45)37-21-31(44)30-18-25-9-10-29(48-23-47-5)17-27(25)22-42(30)35(46)49-36(2,3)4;1-19(36)34-11-7-23(8-12-34)32-27-15-21(16-28(33-27)35-9-3-2-4-10-35)29(39)31-18-26(38)25-14-20-5-6-24(37)13-22(20)17-30-25/h9-10,17,19-20,28,30-31,44H,6-8,11-16,18,21-23H2,1-5H3,(H,37,45)(H,38,39);5-6,13,15-16,23,25-26,30,37-38H,2-4,7-12,14,17-18H2,1H3,(H,31,39)(H,32,33)/t30-,31+;25-,26+/m00/s1
• InChIKey: OXWDYLWTWHBKHH-JGDPRABWSA-N
• XLogP: 5.94
• TPSA: 275.86 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 17
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1217.52
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1-acetylpiperidin-4-yl)amino]-N-[(2R)-2-hydroxy-2-[(3S)-7-hydroxy-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-6-piperidin-1-ylpyridine-4-carboxamide;tert-butyl (3S)-3-[(1R)-2-[[2-[(1-acetylpiperidin-4-yl)amino]-6-piperidin-1-ylpyridine-4-carbonyl]amino]-1-hydroxyethyl]-7-(methoxymethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The IUPAC name of 2-[(1-acetylpiperidin-4-yl)amino]-N-[(2R)-2-hydroxy-2-[(3S)-7-hydroxy-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-6-piperidin-1-ylpyridine-4-carboxamide;tert-butyl (3S)-3-[(1R)-2-[[2-[(1-acetylpiperidin-4-yl)amino]-6-piperidin-1-ylpyridine-4-carbonyl]amino]-1-hydroxyethyl]-7-(methoxymethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 175866531) is 2-[(1-acetylpiperidin-4-yl)amino]-N-[(2R)-2-hydroxy-2-[(3S)-7-hydroxy-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-6-piperidin-1-ylpyridine-4-carboxamide;tert-butyl (3S)-3-[(1R)-2-[[2-[(1-acetylpiperidin-4-yl)amino]-6-piperidin-1-ylpyridine-4-carbonyl]amino]-1-hydroxyethyl]-7-(methoxymethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

What is the SMILES notation for 2-[(1-acetylpiperidin-4-yl)amino]-N-[(2R)-2-hydroxy-2-[(3S)-7-hydroxy-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-6-piperidin-1-ylpyridine-4-carboxamide;tert-butyl (3S)-3-[(1R)-2-[[2-[(1-acetylpiperidin-4-yl)amino]-6-piperidin-1-ylpyridine-4-carbonyl]amino]-1-hydroxyethyl]-7-(methoxymethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The canonical SMILES for 2-[(1-acetylpiperidin-4-yl)amino]-N-[(2R)-2-hydroxy-2-[(3S)-7-hydroxy-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-6-piperidin-1-ylpyridine-4-carboxamide;tert-butyl (3S)-3-[(1R)-2-[[2-[(1-acetylpiperidin-4-yl)amino]-6-piperidin-1-ylpyridine-4-carbonyl]amino]-1-hydroxyethyl]-7-(methoxymethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(=O)N1CCC(Nc2cc(C(=O)NC[C@@H](O)[C@@H]3Cc4ccc(O)cc4CN3)cc(N3CCCCC3)n2)CC1.COCOc1ccc2c(c1)CN(C(=O)OC(C)(C)C)[C@H]([C@H](O)CNC(=O)c1cc(NC3CCN(C(C)=O)CC3)nc(N3CCCCC3)c1)C2.

What is the InChIKey of 2-[(1-acetylpiperidin-4-yl)amino]-N-[(2R)-2-hydroxy-2-[(3S)-7-hydroxy-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-6-piperidin-1-ylpyridine-4-carboxamide;tert-butyl (3S)-3-[(1R)-2-[[2-[(1-acetylpiperidin-4-yl)amino]-6-piperidin-1-ylpyridine-4-carbonyl]amino]-1-hydroxyethyl]-7-(methoxymethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The InChIKey is OXWDYLWTWHBKHH-JGDPRABWSA-N. The full InChI is InChI=1S/C36H52N6O7.C29H40N6O4/c1-24(43)40-15-11-28(12-16-40)38-32-19-26(20-33(39-32)41-13-7-6-8-14-41)34(45)37-21-31(44)30-18-25-9-10-29(48-23-47-5)17-27(25)22-42(30)35(46)49-36(2,3)4;1-19(36)34-11-7-23(8-12-34)32-27-15-21(16-28(33-27)35-9-3-2-4-10-35)29(39)31-18-26(38)25-14-20-5-6-24(37)13-22(20)17-30-25/h9-10,17,19-20,28,30-31,44H,6-8,11-16,18,21-23H2,1-5H3,(H,37,45)(H,38,39);5-6,13,15-16,23,25-26,30,37-38H,2-4,7-12,14,17-18H2,1H3,(H,31,39)(H,32,33)/t30-,31+;25-,26+/m00/s1.

What are the key properties of 2-[(1-acetylpiperidin-4-yl)amino]-N-[(2R)-2-hydroxy-2-[(3S)-7-hydroxy-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-6-piperidin-1-ylpyridine-4-carboxamide;tert-butyl (3S)-3-[(1R)-2-[[2-[(1-acetylpiperidin-4-yl)amino]-6-piperidin-1-ylpyridine-4-carbonyl]amino]-1-hydroxyethyl]-7-(methoxymethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate?

2-[(1-acetylpiperidin-4-yl)amino]-N-[(2R)-2-hydroxy-2-[(3S)-7-hydroxy-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-6-piperidin-1-ylpyridine-4-carboxamide;tert-butyl (3S)-3-[(1R)-2-[[2-[(1-acetylpiperidin-4-yl)amino]-6-piperidin-1-ylpyridine-4-carbonyl]amino]-1-hydroxyethyl]-7-(methoxymethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 1217.52 g/mol, XLogP of 5.94, 17 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1-acetylpiperidin-4-yl)amino]-N-[(2R)-2-hydroxy-2-[(3S)-7-hydroxy-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-6-piperidin-1-ylpyridine-4-carboxamide;tert-butyl (3S)-3-[(1R)-2-[[2-[(1-acetylpiperidin-4-yl)amino]-6-piperidin-1-ylpyridine-4-carbonyl]amino]-1-hydroxyethyl]-7-(methoxymethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 175866531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).