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

C86H105Cl3FN15O9 — CID 158821195

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

tert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3S)-3-(quinazolin-2-ylmethyl)piperidine-1-carboxylate;2-chloroquinazoline;deuterio(fluoro)methane;2-[[(3S)-piperidin-3-yl]methyl]quinazoline;4-(prop-2-enoylamino)benzoic acid;N-[4-[(3S)-3-(quinazolin-2-ylmethyl)piperidine-1-carbonyl]phenyl]prop-2-enamide;dihydrochloride (PubChem CID 158821195) has the molecular formula C86H105Cl3FN15O9 and a molecular weight of 1619.25 g/mol. Its IUPAC name is tert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3S)-3-(quinazolin-2-ylmethyl)piperidine-1-carboxylate;2-chloroquinazoline;deuterio(fluoro)methane;2-[[(3S)-piperidin-3-yl]methyl]quinazoline;4-(prop-2-enoylamino)benzoic acid;N-[4-[(3S)-3-(quinazolin-2-ylmethyl)piperidine-1-carbonyl]phenyl]prop-2-enamide;dihydrochloride.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3S)-3-(quinazolin-2-ylmethyl)piperidine-1-carboxylate;2-chloroquinazoline;deuterio(fluoro)methane;2-[[(3S)-piperidin-3-yl]methyl]quinazoline;4-(prop-2-enoylamino)benzoic acid;N-[4-[(3S)-3-(quinazolin-2-ylmethyl)piperidine-1-carbonyl]phenyl]prop-2-enamide;dihydrochloride
• PubChem CID: 158821195
• Molecular Formula: C86H105Cl3FN15O9
• Molecular Weight: 1619.25 g/mol
• Exact Mass: 1616.73
• IUPAC Name: tert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3S)-3-(quinazolin-2-ylmethyl)piperidine-1-carboxylate;2-chloroquinazoline;deuterio(fluoro)methane;2-[[(3S)-piperidin-3-yl]methyl]quinazoline;4-(prop-2-enoylamino)benzoic acid;N-[4-[(3S)-3-(quinazolin-2-ylmethyl)piperidine-1-carbonyl]phenyl]prop-2-enamide;dihydrochloride
• SMILES: C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Cc3ncc4ccccc4n3)C2)cc1.C=CC(=O)Nc1ccc(C(=O)O)cc1.CC(C)(C)OC(=O)N1CCC[C@@H](Cc2ncc3ccccc3n2)C1.CC(C)(C)OC(=O)N1CCC[C@@H](N)C1.Cl.Cl.Clc1ncc2ccccc2n1.[2H]CF.c1ccc2nc(C[C@@H]3CCCNC3)ncc2c1
• InChI: InChI=1S/C24H24N4O2.C19H25N3O2.C14H17N3.C10H20N2O2.C10H9NO3.C8H5ClN2.CH3F.2ClH/c1-2-23(29)26-20-11-9-18(10-12-20)24(30)28-13-5-6-17(16-28)14-22-25-15-19-7-3-4-8-21(19)27-22;1-19(2,3)24-18(23)22-10-6-7-14(13-22)11-17-20-12-15-8-4-5-9-16(15)21-17;1-2-6-13-12(5-1)10-16-14(17-13)8-11-4-3-7-15-9-11;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;9-8-10-5-6-3-1-2-4-7(6)11-8;1-2;;/h2-4,7-12,15,17H,1,5-6,13-14,16H2,(H,26,29);4-5,8-9,12,14H,6-7,10-11,13H2,1-3H3;1-2,5-6,10-11,15H,3-4,7-9H2;8H,4-7,11H2,1-3H3;2-6H,1H2,(H,11,12)(H,13,14);1-5H;1H3;2*1H/t17-;14-;11-;8-;;;;;/m0001...../s1/i;;;;;;1D
• InChIKey: SCQMYOKNTKEBQK-OCMVQGCNSA-N
• XLogP: 16.41
• TPSA: 316.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1619.25
LogP ≤ 5	16.41
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'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-(quinazolin-2-ylmethyl)piperidine-1-carboxylate;2-chloroquinazoline;deuterio(fluoro)methane;2-[[(3S)-piperidin-3-yl]methyl]quinazoline;4-(prop-2-enoylamino)benzoic acid;N-[4-[(3S)-3-(quinazolin-2-ylmethyl)piperidine-1-carbonyl]phenyl]prop-2-enamide;dihydrochloride?

The IUPAC name of tert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3S)-3-(quinazolin-2-ylmethyl)piperidine-1-carboxylate;2-chloroquinazoline;deuterio(fluoro)methane;2-[[(3S)-piperidin-3-yl]methyl]quinazoline;4-(prop-2-enoylamino)benzoic acid;N-[4-[(3S)-3-(quinazolin-2-ylmethyl)piperidine-1-carbonyl]phenyl]prop-2-enamide;dihydrochloride (CID 158821195) is tert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3S)-3-(quinazolin-2-ylmethyl)piperidine-1-carboxylate;2-chloroquinazoline;deuterio(fluoro)methane;2-[[(3S)-piperidin-3-yl]methyl]quinazoline;4-(prop-2-enoylamino)benzoic acid;N-[4-[(3S)-3-(quinazolin-2-ylmethyl)piperidine-1-carbonyl]phenyl]prop-2-enamide;dihydrochloride.

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

The canonical SMILES for tert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3S)-3-(quinazolin-2-ylmethyl)piperidine-1-carboxylate;2-chloroquinazoline;deuterio(fluoro)methane;2-[[(3S)-piperidin-3-yl]methyl]quinazoline;4-(prop-2-enoylamino)benzoic acid;N-[4-[(3S)-3-(quinazolin-2-ylmethyl)piperidine-1-carbonyl]phenyl]prop-2-enamide;dihydrochloride is C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Cc3ncc4ccccc4n3)C2)cc1.C=CC(=O)Nc1ccc(C(=O)O)cc1.CC(C)(C)OC(=O)N1CCC[C@@H](Cc2ncc3ccccc3n2)C1.CC(C)(C)OC(=O)N1CCC[C@@H](N)C1.Cl.Cl.Clc1ncc2ccccc2n1.[2H]CF.c1ccc2nc(C[C@@H]3CCCNC3)ncc2c1.

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

The InChIKey is SCQMYOKNTKEBQK-OCMVQGCNSA-N. The full InChI is InChI=1S/C24H24N4O2.C19H25N3O2.C14H17N3.C10H20N2O2.C10H9NO3.C8H5ClN2.CH3F.2ClH/c1-2-23(29)26-20-11-9-18(10-12-20)24(30)28-13-5-6-17(16-28)14-22-25-15-19-7-3-4-8-21(19)27-22;1-19(2,3)24-18(23)22-10-6-7-14(13-22)11-17-20-12-15-8-4-5-9-16(15)21-17;1-2-6-13-12(5-1)10-16-14(17-13)8-11-4-3-7-15-9-11;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;9-8-10-5-6-3-1-2-4-7(6)11-8;1-2;;/h2-4,7-12,15,17H,1,5-6,13-14,16H2,(H,26,29);4-5,8-9,12,14H,6-7,10-11,13H2,1-3H3;1-2,5-6,10-11,15H,3-4,7-9H2;8H,4-7,11H2,1-3H3;2-6H,1H2,(H,11,12)(H,13,14);1-5H;1H3;2*1H/t17-;14-;11-;8-;;;;;/m0001...../s1/i;;;;;;1D;;.

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

tert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3S)-3-(quinazolin-2-ylmethyl)piperidine-1-carboxylate;2-chloroquinazoline;deuterio(fluoro)methane;2-[[(3S)-piperidin-3-yl]methyl]quinazoline;4-(prop-2-enoylamino)benzoic acid;N-[4-[(3S)-3-(quinazolin-2-ylmethyl)piperidine-1-carbonyl]phenyl]prop-2-enamide;dihydrochloride has a molecular weight of 1619.25 g/mol, XLogP of 16.41, 12 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3S)-3-(quinazolin-2-ylmethyl)piperidine-1-carboxylate;2-chloroquinazoline;deuterio(fluoro)methane;2-[[(3S)-piperidin-3-yl]methyl]quinazoline;4-(prop-2-enoylamino)benzoic acid;N-[4-[(3S)-3-(quinazolin-2-ylmethyl)piperidine-1-carbonyl]phenyl]prop-2-enamide;dihydrochloride is sourced from PubChem (CID 158821195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).