tert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3S)-3-(isoquinolin-3-ylmethyl)piperidine-1-carboxylate;3-chloroisoquinoline;deuterio(fluoro)methane;N-[4-[(3S)-3-(isoquinolin-3-ylmethyl)piperidine-1-carbonyl]phenyl]prop-2-enamide;3-[[(3S)-piperidin-3-yl]methyl]isoquinoline;4-(prop-2-enoylamino)benzoic acid;dihydrochloride

C90H109Cl3FN11O9 — CID 160534186

About tert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3S)-3-(isoquinolin-3-ylmethyl)piperidine-1-carboxylate;3-chloroisoquinoline;deuterio(fluoro)methane;N-[4-[(3S)-3-(isoquinolin-3-ylmethyl)piperidine-1-carbonyl]phenyl]prop-2-enamide;3-[[(3S)-piperidin-3-yl]methyl]isoquinoline;4-(prop-2-enoylamino)benzoic acid;dihydrochloride

tert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3S)-3-(isoquinolin-3-ylmethyl)piperidine-1-carboxylate;3-chloroisoquinoline;deuterio(fluoro)methane;N-[4-[(3S)-3-(isoquinolin-3-ylmethyl)piperidine-1-carbonyl]phenyl]prop-2-enamide;3-[[(3S)-piperidin-3-yl]methyl]isoquinoline;4-(prop-2-enoylamino)benzoic acid;dihydrochloride (PubChem CID 160534186) has the molecular formula C90H109Cl3FN11O9 and a molecular weight of 1615.29 g/mol. Its IUPAC name is tert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3S)-3-(isoquinolin-3-ylmethyl)piperidine-1-carboxylate;3-chloroisoquinoline;deuterio(fluoro)methane;N-[4-[(3S)-3-(isoquinolin-3-ylmethyl)piperidine-1-carbonyl]phenyl]prop-2-enamide;3-[[(3S)-piperidin-3-yl]methyl]isoquinoline;4-(prop-2-enoylamino)benzoic acid;dihydrochloride.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3S)-3-(isoquinolin-3-ylmethyl)piperidine-1-carboxylate;3-chloroisoquinoline;deuterio(fluoro)methane;N-[4-[(3S)-3-(isoquinolin-3-ylmethyl)piperidine-1-carbonyl]phenyl]prop-2-enamide;3-[[(3S)-piperidin-3-yl]methyl]isoquinoline;4-(prop-2-enoylamino)benzoic acid;dihydrochloride
• PubChem CID: 160534186
• Molecular Formula: C90H109Cl3FN11O9
• Molecular Weight: 1615.29 g/mol
• Exact Mass: 1612.75
• IUPAC Name: tert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3S)-3-(isoquinolin-3-ylmethyl)piperidine-1-carboxylate;3-chloroisoquinoline;deuterio(fluoro)methane;N-[4-[(3S)-3-(isoquinolin-3-ylmethyl)piperidine-1-carbonyl]phenyl]prop-2-enamide;3-[[(3S)-piperidin-3-yl]methyl]isoquinoline;4-(prop-2-enoylamino)benzoic acid;dihydrochloride
• SMILES: C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Cc3cc4ccccc4cn3)C2)cc1.C=CC(=O)Nc1ccc(C(=O)O)cc1.CC(C)(C)OC(=O)N1CCC[C@@H](Cc2cc3ccccc3cn2)C1.CC(C)(C)OC(=O)N1CCC[C@@H](N)C1.Cl.Cl.Clc1cc2ccccc2cn1.[2H]CF.c1ccc2cc(C[C@@H]3CCCNC3)ncc2c1
• InChI: InChI=1S/C25H25N3O2.C20H26N2O2.C15H18N2.C10H20N2O2.C10H9NO3.C9H6ClN.CH3F.2ClH/c1-2-24(29)27-22-11-9-19(10-12-22)25(30)28-13-5-6-18(17-28)14-23-15-20-7-3-4-8-21(20)16-26-23;1-20(2,3)24-19(23)22-10-6-7-15(14-22)11-18-12-16-8-4-5-9-17(16)13-21-18;1-2-6-14-11-17-15(9-13(14)5-1)8-12-4-3-7-16-10-12;1-10(2,3)14-9(13)12-6-4-5-8(11)7-12;1-2-9(12)11-8-5-3-7(4-6-8)10(13)14;10-9-5-7-3-1-2-4-8(7)6-11-9;1-2;;/h2-4,7-12,15-16,18H,1,5-6,13-14,17H2,(H,27,29);4-5,8-9,12-13,15H,6-7,10-11,14H2,1-3H3;1-2,5-6,9,11-12,16H,3-4,7-8,10H2;8H,4-7,11H2,1-3H3;2-6H,1H2,(H,11,12)(H,13,14);1-6H;1H3;2*1H/t18-;15-;12-;8-;;;;;/m0001...../s1/i;;;;;;1D
• InChIKey: WEJPSIFBPKAKMU-JQEXAKRASA-N
• XLogP: 18.83
• TPSA: 264.50 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1615.29
LogP ≤ 5	18.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3S)-3-(isoquinolin-3-ylmethyl)piperidine-1-carboxylate;3-chloroisoquinoline;deuterio(fluoro)methane;N-[4-[(3S)-3-(isoquinolin-3-ylmethyl)piperidine-1-carbonyl]phenyl]prop-2-enamide;3-[[(3S)-piperidin-3-yl]methyl]isoquinoline;4-(prop-2-enoylamino)benzoic acid;dihydrochloride?

The IUPAC name of tert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3S)-3-(isoquinolin-3-ylmethyl)piperidine-1-carboxylate;3-chloroisoquinoline;deuterio(fluoro)methane;N-[4-[(3S)-3-(isoquinolin-3-ylmethyl)piperidine-1-carbonyl]phenyl]prop-2-enamide;3-[[(3S)-piperidin-3-yl]methyl]isoquinoline;4-(prop-2-enoylamino)benzoic acid;dihydrochloride (CID 160534186) is tert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3S)-3-(isoquinolin-3-ylmethyl)piperidine-1-carboxylate;3-chloroisoquinoline;deuterio(fluoro)methane;N-[4-[(3S)-3-(isoquinolin-3-ylmethyl)piperidine-1-carbonyl]phenyl]prop-2-enamide;3-[[(3S)-piperidin-3-yl]methyl]isoquinoline;4-(prop-2-enoylamino)benzoic acid;dihydrochloride.

What is the SMILES notation for tert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3S)-3-(isoquinolin-3-ylmethyl)piperidine-1-carboxylate;3-chloroisoquinoline;deuterio(fluoro)methane;N-[4-[(3S)-3-(isoquinolin-3-ylmethyl)piperidine-1-carbonyl]phenyl]prop-2-enamide;3-[[(3S)-piperidin-3-yl]methyl]isoquinoline;4-(prop-2-enoylamino)benzoic acid;dihydrochloride?

The canonical SMILES for tert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3S)-3-(isoquinolin-3-ylmethyl)piperidine-1-carboxylate;3-chloroisoquinoline;deuterio(fluoro)methane;N-[4-[(3S)-3-(isoquinolin-3-ylmethyl)piperidine-1-carbonyl]phenyl]prop-2-enamide;3-[[(3S)-piperidin-3-yl]methyl]isoquinoline;4-(prop-2-enoylamino)benzoic acid;dihydrochloride is C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Cc3cc4ccccc4cn3)C2)cc1.C=CC(=O)Nc1ccc(C(=O)O)cc1.CC(C)(C)OC(=O)N1CCC[C@@H](Cc2cc3ccccc3cn2)C1.CC(C)(C)OC(=O)N1CCC[C@@H](N)C1.Cl.Cl.Clc1cc2ccccc2cn1.[2H]CF.c1ccc2cc(C[C@@H]3CCCNC3)ncc2c1.

What is the InChIKey of tert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3S)-3-(isoquinolin-3-ylmethyl)piperidine-1-carboxylate;3-chloroisoquinoline;deuterio(fluoro)methane;N-[4-[(3S)-3-(isoquinolin-3-ylmethyl)piperidine-1-carbonyl]phenyl]prop-2-enamide;3-[[(3S)-piperidin-3-yl]methyl]isoquinoline;4-(prop-2-enoylamino)benzoic acid;dihydrochloride?

The InChIKey is WEJPSIFBPKAKMU-JQEXAKRASA-N. The full InChI is InChI=1S/C25H25N3O2.C20H26N2O2.C15H18N2.C10H20N2O2.C10H9NO3.C9H6ClN.CH3F.2ClH/c1-2-24(29)27-22-11-9-19(10-12-22)25(30)28-13-5-6-18(17-28)14-23-15-20-7-3-4-8-21(20)16-26-23;1-20(2,3)24-19(23)22-10-6-7-15(14-22)11-18-12-16-8-4-5-9-17(16)13-21-18;1-2-6-14-11-17-15(9-13(14)5-1)8-12-4-3-7-16-10-12;1-10(2,3)14-9(13)12-6-4-5-8(11)7-12;1-2-9(12)11-8-5-3-7(4-6-8)10(13)14;10-9-5-7-3-1-2-4-8(7)6-11-9;1-2;;/h2-4,7-12,15-16,18H,1,5-6,13-14,17H2,(H,27,29);4-5,8-9,12-13,15H,6-7,10-11,14H2,1-3H3;1-2,5-6,9,11-12,16H,3-4,7-8,10H2;8H,4-7,11H2,1-3H3;2-6H,1H2,(H,11,12)(H,13,14);1-6H;1H3;2*1H/t18-;15-;12-;8-;;;;;/m0001...../s1/i;;;;;;1D;;.

What are the key properties of tert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3S)-3-(isoquinolin-3-ylmethyl)piperidine-1-carboxylate;3-chloroisoquinoline;deuterio(fluoro)methane;N-[4-[(3S)-3-(isoquinolin-3-ylmethyl)piperidine-1-carbonyl]phenyl]prop-2-enamide;3-[[(3S)-piperidin-3-yl]methyl]isoquinoline;4-(prop-2-enoylamino)benzoic acid;dihydrochloride?

tert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3S)-3-(isoquinolin-3-ylmethyl)piperidine-1-carboxylate;3-chloroisoquinoline;deuterio(fluoro)methane;N-[4-[(3S)-3-(isoquinolin-3-ylmethyl)piperidine-1-carbonyl]phenyl]prop-2-enamide;3-[[(3S)-piperidin-3-yl]methyl]isoquinoline;4-(prop-2-enoylamino)benzoic acid;dihydrochloride has a molecular weight of 1615.29 g/mol, XLogP of 18.83, 12 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3S)-3-(isoquinolin-3-ylmethyl)piperidine-1-carboxylate;3-chloroisoquinoline;deuterio(fluoro)methane;N-[4-[(3S)-3-(isoquinolin-3-ylmethyl)piperidine-1-carbonyl]phenyl]prop-2-enamide;3-[[(3S)-piperidin-3-yl]methyl]isoquinoline;4-(prop-2-enoylamino)benzoic acid;dihydrochloride is sourced from PubChem (CID 160534186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).