(3S,4S)-4-(cyclohexylamino)-1-[5,6-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]piperidin-3-ol;(3S,4S)-4-(cyclohexylamino)-1-[5-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]piperidin-3-ol;methyl 5-bromo-2-[(3S,4S)-4-(cyclohexylamino)-3-methoxypiperidin-1-yl]pyridine-3-carboxylate

C60H88BrN13O7 — CID 159537478

IUPAC(3S,4S)-4-(cyclohexylamino)-1-[5,6-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]piperidin-3-ol;(3S,4S)-4-(cyclohexylamino)-1-[5-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]piperidin-3-ol;methyl 5-bromo-2-[(3S,4S)-4-(cyclohexylamino)-3-methoxypiperidin-1-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cc(Br)cnc1N1CC[C@H](NC2CCCCC2)[C@@H](OC)C1.Cc1cnc(N2CC[C@H](NC3CCCCC3)[C@@H](O)C2)c(-c2nc(C)no2)c1.Cc1noc(-c2cc(C)c(C)nc2N2CC[C@H](NC3CCCCC3)[C@@H](O)C2)n1
InChIInChI=1S/C21H31N5O2.C20H29N5O2.C19H28BrN3O3/c1-13-11-17(21-23-15(3)25-28-21)20(22-14(13)2)26-10-9-18(19(27)12-26)24-16-7-5-4-6-8-16;1-13-10-16(20-22-14(2)24-27-20)19(21-11-13)25-9-8-17(18(26)12-25)23-15-6-4-3-5-7-15;1-25-17-12-23(9-8-16(17)22-14-6-4-3-5-7-14)18-15(19(24)26-2)10-13(20)11-21-18/h11,16,18-19,24,27H,4-10,12H2,1-3H3;10-11,15,17-18,23,26H,3-9,12H2,1-2H3;10-11,14,16-17,22H,3-9,12H2,1-2H3/t18-,19-;17-,18-;16-,17-/m000/s1
InChIKeyMDTUOOGPFYDJNI-ZLSUIJOSSA-N
MW1183.35 g/mol
LogP8.68
Rot. Bonds13

About (3S,4S)-4-(cyclohexylamino)-1-[5,6-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]piperidin-3-ol;(3S,4S)-4-(cyclohexylamino)-1-[5-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]piperidin-3-ol;methyl 5-bromo-2-[(3S,4S)-4-(cyclohexylamino)-3-methoxypiperidin-1-yl]pyridine-3-carboxylate

(3S,4S)-4-(cyclohexylamino)-1-[5,6-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]piperidin-3-ol;(3S,4S)-4-(cyclohexylamino)-1-[5-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]piperidin-3-ol;methyl 5-bromo-2-[(3S,4S)-4-(cyclohexylamino)-3-methoxypiperidin-1-yl]pyridine-3-carboxylate (PubChem CID 159537478) has the molecular formula C60H88BrN13O7 and a molecular weight of 1183.35 g/mol. Its IUPAC name is (3S,4S)-4-(cyclohexylamino)-1-[5,6-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]piperidin-3-ol;(3S,4S)-4-(cyclohexylamino)-1-[5-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]piperidin-3-ol;methyl 5-bromo-2-[(3S,4S)-4-(cyclohexylamino)-3-methoxypiperidin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Name(3S,4S)-4-(cyclohexylamino)-1-[5,6-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]piperidin-3-ol;(3S,4S)-4-(cyclohexylamino)-1-[5-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]piperidin-3-ol;methyl 5-bromo-2-[(3S,4S)-4-(cyclohexylamino)-3-methoxypiperidin-1-yl]pyridine-3-carboxylate
PubChem CID159537478
Molecular FormulaC60H88BrN13O7
Molecular Weight1183.35 g/mol
Exact Mass1181.61
IUPAC Name(3S,4S)-4-(cyclohexylamino)-1-[5,6-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]piperidin-3-ol;(3S,4S)-4-(cyclohexylamino)-1-[5-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]piperidin-3-ol;methyl 5-bromo-2-[(3S,4S)-4-(cyclohexylamino)-3-methoxypiperidin-1-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cc(Br)cnc1N1CC[C@H](NC2CCCCC2)[C@@H](OC)C1.Cc1cnc(N2CC[C@H](NC3CCCCC3)[C@@H](O)C2)c(-c2nc(C)no2)c1.Cc1noc(-c2cc(C)c(C)nc2N2CC[C@H](NC3CCCCC3)[C@@H](O)C2)n1
InChIInChI=1S/C21H31N5O2.C20H29N5O2.C19H28BrN3O3/c1-13-11-17(21-23-15(3)25-28-21)20(22-14(13)2)26-10-9-18(19(27)12-26)24-16-7-5-4-6-8-16;1-13-10-16(20-22-14(2)24-27-20)19(21-11-13)25-9-8-17(18(26)12-25)23-15-6-4-3-5-7-15;1-25-17-12-23(9-8-16(17)22-14-6-4-3-5-7-14)18-15(19(24)26-2)10-13(20)11-21-18/h11,16,18-19,24,27H,4-10,12H2,1-3H3;10-11,15,17-18,23,26H,3-9,12H2,1-2H3;10-11,14,16-17,22H,3-9,12H2,1-2H3/t18-,19-;17-,18-;16-,17-/m000/s1
InChIKeyMDTUOOGPFYDJNI-ZLSUIJOSSA-N
XLogP8.68
TPSA238.31 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds13
Heavy Atoms81
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001183.35
LogP ≤ 58.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1020

Analyze (3S,4S)-4-(cyclohexylamino)-1-[5,6-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]piperidin-3-ol;(3S,4S)-4-(cyclohexylamino)-1-[5-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]piperidin-3-ol;methyl 5-bromo-2-[(3S,4S)-4-(cyclohexylamino)-3-methoxypiperidin-1-yl]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(cyclohexylamino)-1-[5,6-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]piperidin-3-ol;(3S,4S)-4-(cyclohexylamino)-1-[5-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]piperidin-3-ol;methyl 5-bromo-2-[(3S,4S)-4-(cyclohexylamino)-3-methoxypiperidin-1-yl]pyridine-3-carboxylate?
The IUPAC name of (3S,4S)-4-(cyclohexylamino)-1-[5,6-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]piperidin-3-ol;(3S,4S)-4-(cyclohexylamino)-1-[5-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]piperidin-3-ol;methyl 5-bromo-2-[(3S,4S)-4-(cyclohexylamino)-3-methoxypiperidin-1-yl]pyridine-3-carboxylate (CID 159537478) is (3S,4S)-4-(cyclohexylamino)-1-[5,6-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]piperidin-3-ol;(3S,4S)-4-(cyclohexylamino)-1-[5-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]piperidin-3-ol;methyl 5-bromo-2-[(3S,4S)-4-(cyclohexylamino)-3-methoxypiperidin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for (3S,4S)-4-(cyclohexylamino)-1-[5,6-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]piperidin-3-ol;(3S,4S)-4-(cyclohexylamino)-1-[5-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]piperidin-3-ol;methyl 5-bromo-2-[(3S,4S)-4-(cyclohexylamino)-3-methoxypiperidin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for (3S,4S)-4-(cyclohexylamino)-1-[5,6-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]piperidin-3-ol;(3S,4S)-4-(cyclohexylamino)-1-[5-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]piperidin-3-ol;methyl 5-bromo-2-[(3S,4S)-4-(cyclohexylamino)-3-methoxypiperidin-1-yl]pyridine-3-carboxylate is COC(=O)c1cc(Br)cnc1N1CC[C@H](NC2CCCCC2)[C@@H](OC)C1.Cc1cnc(N2CC[C@H](NC3CCCCC3)[C@@H](O)C2)c(-c2nc(C)no2)c1.Cc1noc(-c2cc(C)c(C)nc2N2CC[C@H](NC3CCCCC3)[C@@H](O)C2)n1.
What is the InChIKey of (3S,4S)-4-(cyclohexylamino)-1-[5,6-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]piperidin-3-ol;(3S,4S)-4-(cyclohexylamino)-1-[5-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]piperidin-3-ol;methyl 5-bromo-2-[(3S,4S)-4-(cyclohexylamino)-3-methoxypiperidin-1-yl]pyridine-3-carboxylate?
The InChIKey is MDTUOOGPFYDJNI-ZLSUIJOSSA-N. The full InChI is InChI=1S/C21H31N5O2.C20H29N5O2.C19H28BrN3O3/c1-13-11-17(21-23-15(3)25-28-21)20(22-14(13)2)26-10-9-18(19(27)12-26)24-16-7-5-4-6-8-16;1-13-10-16(20-22-14(2)24-27-20)19(21-11-13)25-9-8-17(18(26)12-25)23-15-6-4-3-5-7-15;1-25-17-12-23(9-8-16(17)22-14-6-4-3-5-7-14)18-15(19(24)26-2)10-13(20)11-21-18/h11,16,18-19,24,27H,4-10,12H2,1-3H3;10-11,15,17-18,23,26H,3-9,12H2,1-2H3;10-11,14,16-17,22H,3-9,12H2,1-2H3/t18-,19-;17-,18-;16-,17-/m000/s1.
What are the key properties of (3S,4S)-4-(cyclohexylamino)-1-[5,6-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]piperidin-3-ol;(3S,4S)-4-(cyclohexylamino)-1-[5-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]piperidin-3-ol;methyl 5-bromo-2-[(3S,4S)-4-(cyclohexylamino)-3-methoxypiperidin-1-yl]pyridine-3-carboxylate?
(3S,4S)-4-(cyclohexylamino)-1-[5,6-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]piperidin-3-ol;(3S,4S)-4-(cyclohexylamino)-1-[5-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]piperidin-3-ol;methyl 5-bromo-2-[(3S,4S)-4-(cyclohexylamino)-3-methoxypiperidin-1-yl]pyridine-3-carboxylate has a molecular weight of 1183.35 g/mol, XLogP of 8.68, 13 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(cyclohexylamino)-1-[5,6-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]piperidin-3-ol;(3S,4S)-4-(cyclohexylamino)-1-[5-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]piperidin-3-ol;methyl 5-bromo-2-[(3S,4S)-4-(cyclohexylamino)-3-methoxypiperidin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 159537478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).