(3R,4R)-4-(cyclohexylamino)-1-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)-5-methyl-2-pyridinyl]piperidin-3-ol;(3R,4R)-4-(cyclohexylamino)-1-[5-methyl-3-(1,3-oxazol-2-yl)-2-pyridinyl]piperidin-3-ol;N-cyclohexyl-1-[5,6-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-3-methoxypiperidin-4-amine;methyl (Z,2Z)-4-amino-2-[amino-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]methylidene]pent-3-enoate;methyl (Z,2Z)-4-amino-2-[amino-[4-(cyclohexylamino)-3-methoxypiperidin-1-yl]methylidene]pent-3-enoate

C100H158N22O12 — CID 159409562

About (3R,4R)-4-(cyclohexylamino)-1-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)-5-methyl-2-pyridinyl]piperidin-3-ol;(3R,4R)-4-(cyclohexylamino)-1-[5-methyl-3-(1,3-oxazol-2-yl)-2-pyridinyl]piperidin-3-ol;N-cyclohexyl-1-[5,6-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-3-methoxypiperidin-4-amine;methyl (Z,2Z)-4-amino-2-[amino-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]methylidene]pent-3-enoate;methyl (Z,2Z)-4-amino-2-[amino-[4-(cyclohexylamino)-3-methoxypiperidin-1-yl]methylidene]pent-3-enoate

(3R,4R)-4-(cyclohexylamino)-1-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)-5-methyl-2-pyridinyl]piperidin-3-ol;(3R,4R)-4-(cyclohexylamino)-1-[5-methyl-3-(1,3-oxazol-2-yl)-2-pyridinyl]piperidin-3-ol;N-cyclohexyl-1-[5,6-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-3-methoxypiperidin-4-amine;methyl (Z,2Z)-4-amino-2-[amino-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]methylidene]pent-3-enoate;methyl (Z,2Z)-4-amino-2-[amino-[4-(cyclohexylamino)-3-methoxypiperidin-1-yl]methylidene]pent-3-enoate (PubChem CID 159409562) has the molecular formula C100H158N22O12 and a molecular weight of 1860.51 g/mol. Its IUPAC name is (3R,4R)-4-(cyclohexylamino)-1-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)-5-methyl-2-pyridinyl]piperidin-3-ol;(3R,4R)-4-(cyclohexylamino)-1-[5-methyl-3-(1,3-oxazol-2-yl)-2-pyridinyl]piperidin-3-ol;N-cyclohexyl-1-[5,6-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-3-methoxypiperidin-4-amine;methyl (Z,2Z)-4-amino-2-[amino-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]methylidene]pent-3-enoate;methyl (Z,2Z)-4-amino-2-[amino-[4-(cyclohexylamino)-3-methoxypiperidin-1-yl]methylidene]pent-3-enoate.

Molecular Properties

• Compound Name: (3R,4R)-4-(cyclohexylamino)-1-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)-5-methyl-2-pyridinyl]piperidin-3-ol;(3R,4R)-4-(cyclohexylamino)-1-[5-methyl-3-(1,3-oxazol-2-yl)-2-pyridinyl]piperidin-3-ol;N-cyclohexyl-1-[5,6-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-3-methoxypiperidin-4-amine;methyl (Z,2Z)-4-amino-2-[amino-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]methylidene]pent-3-enoate;methyl (Z,2Z)-4-amino-2-[amino-[4-(cyclohexylamino)-3-methoxypiperidin-1-yl]methylidene]pent-3-enoate
• PubChem CID: 159409562
• Molecular Formula: C100H158N22O12
• Molecular Weight: 1860.51 g/mol
• Exact Mass: 1859.24
• IUPAC Name: (3R,4R)-4-(cyclohexylamino)-1-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)-5-methyl-2-pyridinyl]piperidin-3-ol;(3R,4R)-4-(cyclohexylamino)-1-[5-methyl-3-(1,3-oxazol-2-yl)-2-pyridinyl]piperidin-3-ol;N-cyclohexyl-1-[5,6-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-3-methoxypiperidin-4-amine;methyl (Z,2Z)-4-amino-2-[amino-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]methylidene]pent-3-enoate;methyl (Z,2Z)-4-amino-2-[amino-[4-(cyclohexylamino)-3-methoxypiperidin-1-yl]methylidene]pent-3-enoate
• SMILES: CCc1noc(-c2cc(C)cnc2N2CC[C@@H](NC3CCCCC3)[C@H](O)C2)n1.COC(=O)C(/C=C(/C)N)=C(/N)N1CCC(NC2CCCCC2)C(OC)C1.COC(=O)C(/C=C(/C)N)=C(/N)N1CC[C@@H](NC2CCCCC2)[C@H](O)C1.COC1CN(c2nc(C)c(C)cc2-c2nc(C)no2)CCC1NC1CCCCC1.Cc1cnc(N2CC[C@@H](NC3CCCCC3)[C@H](O)C2)c(-c2ncco2)c1
• InChI: InChI=1S/C22H33N5O2.C21H31N5O2.C20H28N4O2.C19H34N4O3.C18H32N4O3/c1-14-12-18(22-24-16(3)26-29-22)21(23-15(14)2)27-11-10-19(20(13-27)28-4)25-17-8-6-5-7-9-17;1-3-19-24-21(28-25-19)16-11-14(2)12-22-20(16)26-10-9-17(18(27)13-26)23-15-7-5-4-6-8-15;1-14-11-16(20-21-8-10-26-20)19(22-12-14)24-9-7-17(18(25)13-24)23-15-5-3-2-4-6-15;1-13(20)11-15(19(24)26-3)18(21)23-10-9-16(17(12-23)25-2)22-14-7-5-4-6-8-14;1-12(19)10-14(18(24)25-2)17(20)22-9-8-15(16(23)11-22)21-13-6-4-3-5-7-13/h12,17,19-20,25H,5-11,13H2,1-4H3;11-12,15,17-18,23,27H,3-10,13H2,1-2H3;8,10-12,15,17-18,23,25H,2-7,9,13H2,1H3;11,14,16-17,22H,4-10,12,20-21H2,1-3H3;10,13,15-16,21,23H,3-9,11,19-20H2,1-2H3/b;;;13-11-,18-15-;12-10-,17-14-/t;2*17-,18-;;15-,16-/m.11.1/s1
• InChIKey: LOKBQMVDQHKFGD-IHIUOXPLSA-N
• XLogP: 11.10
• TPSA: 454.72 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 34
• Rotatable Bonds: 25
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1860.51
LogP ≤ 5	11.10
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-(cyclohexylamino)-1-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)-5-methyl-2-pyridinyl]piperidin-3-ol;(3R,4R)-4-(cyclohexylamino)-1-[5-methyl-3-(1,3-oxazol-2-yl)-2-pyridinyl]piperidin-3-ol;N-cyclohexyl-1-[5,6-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-3-methoxypiperidin-4-amine;methyl (Z,2Z)-4-amino-2-[amino-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]methylidene]pent-3-enoate;methyl (Z,2Z)-4-amino-2-[amino-[4-(cyclohexylamino)-3-methoxypiperidin-1-yl]methylidene]pent-3-enoate?

The IUPAC name of (3R,4R)-4-(cyclohexylamino)-1-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)-5-methyl-2-pyridinyl]piperidin-3-ol;(3R,4R)-4-(cyclohexylamino)-1-[5-methyl-3-(1,3-oxazol-2-yl)-2-pyridinyl]piperidin-3-ol;N-cyclohexyl-1-[5,6-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-3-methoxypiperidin-4-amine;methyl (Z,2Z)-4-amino-2-[amino-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]methylidene]pent-3-enoate;methyl (Z,2Z)-4-amino-2-[amino-[4-(cyclohexylamino)-3-methoxypiperidin-1-yl]methylidene]pent-3-enoate (CID 159409562) is (3R,4R)-4-(cyclohexylamino)-1-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)-5-methyl-2-pyridinyl]piperidin-3-ol;(3R,4R)-4-(cyclohexylamino)-1-[5-methyl-3-(1,3-oxazol-2-yl)-2-pyridinyl]piperidin-3-ol;N-cyclohexyl-1-[5,6-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-3-methoxypiperidin-4-amine;methyl (Z,2Z)-4-amino-2-[amino-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]methylidene]pent-3-enoate;methyl (Z,2Z)-4-amino-2-[amino-[4-(cyclohexylamino)-3-methoxypiperidin-1-yl]methylidene]pent-3-enoate.

What is the SMILES notation for (3R,4R)-4-(cyclohexylamino)-1-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)-5-methyl-2-pyridinyl]piperidin-3-ol;(3R,4R)-4-(cyclohexylamino)-1-[5-methyl-3-(1,3-oxazol-2-yl)-2-pyridinyl]piperidin-3-ol;N-cyclohexyl-1-[5,6-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-3-methoxypiperidin-4-amine;methyl (Z,2Z)-4-amino-2-[amino-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]methylidene]pent-3-enoate;methyl (Z,2Z)-4-amino-2-[amino-[4-(cyclohexylamino)-3-methoxypiperidin-1-yl]methylidene]pent-3-enoate?

The canonical SMILES for (3R,4R)-4-(cyclohexylamino)-1-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)-5-methyl-2-pyridinyl]piperidin-3-ol;(3R,4R)-4-(cyclohexylamino)-1-[5-methyl-3-(1,3-oxazol-2-yl)-2-pyridinyl]piperidin-3-ol;N-cyclohexyl-1-[5,6-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-3-methoxypiperidin-4-amine;methyl (Z,2Z)-4-amino-2-[amino-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]methylidene]pent-3-enoate;methyl (Z,2Z)-4-amino-2-[amino-[4-(cyclohexylamino)-3-methoxypiperidin-1-yl]methylidene]pent-3-enoate is CCc1noc(-c2cc(C)cnc2N2CC[C@@H](NC3CCCCC3)[C@H](O)C2)n1.COC(=O)C(/C=C(/C)N)=C(/N)N1CCC(NC2CCCCC2)C(OC)C1.COC(=O)C(/C=C(/C)N)=C(/N)N1CC[C@@H](NC2CCCCC2)[C@H](O)C1.COC1CN(c2nc(C)c(C)cc2-c2nc(C)no2)CCC1NC1CCCCC1.Cc1cnc(N2CC[C@@H](NC3CCCCC3)[C@H](O)C2)c(-c2ncco2)c1.

What is the InChIKey of (3R,4R)-4-(cyclohexylamino)-1-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)-5-methyl-2-pyridinyl]piperidin-3-ol;(3R,4R)-4-(cyclohexylamino)-1-[5-methyl-3-(1,3-oxazol-2-yl)-2-pyridinyl]piperidin-3-ol;N-cyclohexyl-1-[5,6-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-3-methoxypiperidin-4-amine;methyl (Z,2Z)-4-amino-2-[amino-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]methylidene]pent-3-enoate;methyl (Z,2Z)-4-amino-2-[amino-[4-(cyclohexylamino)-3-methoxypiperidin-1-yl]methylidene]pent-3-enoate?

The InChIKey is LOKBQMVDQHKFGD-IHIUOXPLSA-N. The full InChI is InChI=1S/C22H33N5O2.C21H31N5O2.C20H28N4O2.C19H34N4O3.C18H32N4O3/c1-14-12-18(22-24-16(3)26-29-22)21(23-15(14)2)27-11-10-19(20(13-27)28-4)25-17-8-6-5-7-9-17;1-3-19-24-21(28-25-19)16-11-14(2)12-22-20(16)26-10-9-17(18(27)13-26)23-15-7-5-4-6-8-15;1-14-11-16(20-21-8-10-26-20)19(22-12-14)24-9-7-17(18(25)13-24)23-15-5-3-2-4-6-15;1-13(20)11-15(19(24)26-3)18(21)23-10-9-16(17(12-23)25-2)22-14-7-5-4-6-8-14;1-12(19)10-14(18(24)25-2)17(20)22-9-8-15(16(23)11-22)21-13-6-4-3-5-7-13/h12,17,19-20,25H,5-11,13H2,1-4H3;11-12,15,17-18,23,27H,3-10,13H2,1-2H3;8,10-12,15,17-18,23,25H,2-7,9,13H2,1H3;11,14,16-17,22H,4-10,12,20-21H2,1-3H3;10,13,15-16,21,23H,3-9,11,19-20H2,1-2H3/b;;;13-11-,18-15-;12-10-,17-14-/t;2*17-,18-;;15-,16-/m.11.1/s1.

What are the key properties of (3R,4R)-4-(cyclohexylamino)-1-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)-5-methyl-2-pyridinyl]piperidin-3-ol;(3R,4R)-4-(cyclohexylamino)-1-[5-methyl-3-(1,3-oxazol-2-yl)-2-pyridinyl]piperidin-3-ol;N-cyclohexyl-1-[5,6-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-3-methoxypiperidin-4-amine;methyl (Z,2Z)-4-amino-2-[amino-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]methylidene]pent-3-enoate;methyl (Z,2Z)-4-amino-2-[amino-[4-(cyclohexylamino)-3-methoxypiperidin-1-yl]methylidene]pent-3-enoate?

(3R,4R)-4-(cyclohexylamino)-1-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)-5-methyl-2-pyridinyl]piperidin-3-ol;(3R,4R)-4-(cyclohexylamino)-1-[5-methyl-3-(1,3-oxazol-2-yl)-2-pyridinyl]piperidin-3-ol;N-cyclohexyl-1-[5,6-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-3-methoxypiperidin-4-amine;methyl (Z,2Z)-4-amino-2-[amino-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]methylidene]pent-3-enoate;methyl (Z,2Z)-4-amino-2-[amino-[4-(cyclohexylamino)-3-methoxypiperidin-1-yl]methylidene]pent-3-enoate has a molecular weight of 1860.51 g/mol, XLogP of 11.10, 25 rotatable bonds, 12 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-4-(cyclohexylamino)-1-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)-5-methyl-2-pyridinyl]piperidin-3-ol;(3R,4R)-4-(cyclohexylamino)-1-[5-methyl-3-(1,3-oxazol-2-yl)-2-pyridinyl]piperidin-3-ol;N-cyclohexyl-1-[5,6-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-3-methoxypiperidin-4-amine;methyl (Z,2Z)-4-amino-2-[amino-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]methylidene]pent-3-enoate;methyl (Z,2Z)-4-amino-2-[amino-[4-(cyclohexylamino)-3-methoxypiperidin-1-yl]methylidene]pent-3-enoate is sourced from PubChem (CID 159409562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).