(6S)-2,6-dimethyl-8-[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]octan-2-ol

C20H35N3O — CID 99962057

IUPAC(6S)-2,6-dimethyl-8-[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]octan-2-ol
SMILESCc1nccc(C2CCN(CC[C@@H](C)CCCC(C)(C)O)CC2)n1
InChIInChI=1S/C20H35N3O/c1-16(6-5-11-20(3,4)24)8-13-23-14-9-18(10-15-23)19-7-12-21-17(2)22-19/h7,12,16,18,24H,5-6,8-11,13-15H2,1-4H3/t16-/m0/s1
InChIKeyXHGOQMWYFJRONM-INIZCTEOSA-N
MW333.52 g/mol
LogP3.93
Rot. Bonds8

About (6S)-2,6-dimethyl-8-[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]octan-2-ol

(6S)-2,6-dimethyl-8-[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]octan-2-ol (PubChem CID 99962057) has the molecular formula C20H35N3O and a molecular weight of 333.52 g/mol. Its IUPAC name is (6S)-2,6-dimethyl-8-[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]octan-2-ol.

Molecular Properties

Compound Name(6S)-2,6-dimethyl-8-[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]octan-2-ol
PubChem CID99962057
Molecular FormulaC20H35N3O
Molecular Weight333.52 g/mol
Exact Mass333.28
IUPAC Name(6S)-2,6-dimethyl-8-[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]octan-2-ol
SMILESCc1nccc(C2CCN(CC[C@@H](C)CCCC(C)(C)O)CC2)n1
InChIInChI=1S/C20H35N3O/c1-16(6-5-11-20(3,4)24)8-13-23-14-9-18(10-15-23)19-7-12-21-17(2)22-19/h7,12,16,18,24H,5-6,8-11,13-15H2,1-4H3/t16-/m0/s1
InChIKeyXHGOQMWYFJRONM-INIZCTEOSA-N
XLogP3.93
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.52
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S)-2,6-dimethyl-8-[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]octan-2-ol?
The IUPAC name of (6S)-2,6-dimethyl-8-[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]octan-2-ol (CID 99962057) is (6S)-2,6-dimethyl-8-[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]octan-2-ol.
What is the SMILES notation for (6S)-2,6-dimethyl-8-[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]octan-2-ol?
The canonical SMILES for (6S)-2,6-dimethyl-8-[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]octan-2-ol is Cc1nccc(C2CCN(CC[C@@H](C)CCCC(C)(C)O)CC2)n1.
What is the InChIKey of (6S)-2,6-dimethyl-8-[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]octan-2-ol?
The InChIKey is XHGOQMWYFJRONM-INIZCTEOSA-N. The full InChI is InChI=1S/C20H35N3O/c1-16(6-5-11-20(3,4)24)8-13-23-14-9-18(10-15-23)19-7-12-21-17(2)22-19/h7,12,16,18,24H,5-6,8-11,13-15H2,1-4H3/t16-/m0/s1.
What are the key properties of (6S)-2,6-dimethyl-8-[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]octan-2-ol?
(6S)-2,6-dimethyl-8-[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]octan-2-ol has a molecular weight of 333.52 g/mol, XLogP of 3.93, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2,6-dimethyl-8-[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]octan-2-ol is sourced from PubChem (CID 99962057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).