(5S,6S)-6-methyl-3-(4-methylpiperidin-4-yl)-5-(piperidin-1-ylmethyl)-5,6-dihydro-1,4,2-dioxazine

C16H29N3O2 — CID 172523985

IUPAC(5S,6S)-6-methyl-3-(4-methylpiperidin-4-yl)-5-(piperidin-1-ylmethyl)-5,6-dihydro-1,4,2-dioxazine
SMILESC[C@@H]1ON=C(C2(C)CCNCC2)O[C@H]1CN1CCCCC1
InChIInChI=1S/C16H29N3O2/c1-13-14(12-19-10-4-3-5-11-19)20-15(18-21-13)16(2)6-8-17-9-7-16/h13-14,17H,3-12H2,1-2H3/t13-,14-/m0/s1
InChIKeyMOMPLBVNLWZSHC-KBPBESRZSA-N
MW295.43 g/mol
LogP1.98
Rot. Bonds3

About (5S,6S)-6-methyl-3-(4-methylpiperidin-4-yl)-5-(piperidin-1-ylmethyl)-5,6-dihydro-1,4,2-dioxazine

(5S,6S)-6-methyl-3-(4-methylpiperidin-4-yl)-5-(piperidin-1-ylmethyl)-5,6-dihydro-1,4,2-dioxazine (PubChem CID 172523985) has the molecular formula C16H29N3O2 and a molecular weight of 295.43 g/mol. Its IUPAC name is (5S,6S)-6-methyl-3-(4-methylpiperidin-4-yl)-5-(piperidin-1-ylmethyl)-5,6-dihydro-1,4,2-dioxazine.

Molecular Properties

Compound Name(5S,6S)-6-methyl-3-(4-methylpiperidin-4-yl)-5-(piperidin-1-ylmethyl)-5,6-dihydro-1,4,2-dioxazine
PubChem CID172523985
Molecular FormulaC16H29N3O2
Molecular Weight295.43 g/mol
Exact Mass295.23
IUPAC Name(5S,6S)-6-methyl-3-(4-methylpiperidin-4-yl)-5-(piperidin-1-ylmethyl)-5,6-dihydro-1,4,2-dioxazine
SMILESC[C@@H]1ON=C(C2(C)CCNCC2)O[C@H]1CN1CCCCC1
InChIInChI=1S/C16H29N3O2/c1-13-14(12-19-10-4-3-5-11-19)20-15(18-21-13)16(2)6-8-17-9-7-16/h13-14,17H,3-12H2,1-2H3/t13-,14-/m0/s1
InChIKeyMOMPLBVNLWZSHC-KBPBESRZSA-N
XLogP1.98
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5S,6S)-6-methyl-3-(4-methylpiperidin-4-yl)-5-(piperidin-1-ylmethyl)-5,6-dihydro-1,4,2-dioxazine?
The IUPAC name of (5S,6S)-6-methyl-3-(4-methylpiperidin-4-yl)-5-(piperidin-1-ylmethyl)-5,6-dihydro-1,4,2-dioxazine (CID 172523985) is (5S,6S)-6-methyl-3-(4-methylpiperidin-4-yl)-5-(piperidin-1-ylmethyl)-5,6-dihydro-1,4,2-dioxazine.
What is the SMILES notation for (5S,6S)-6-methyl-3-(4-methylpiperidin-4-yl)-5-(piperidin-1-ylmethyl)-5,6-dihydro-1,4,2-dioxazine?
The canonical SMILES for (5S,6S)-6-methyl-3-(4-methylpiperidin-4-yl)-5-(piperidin-1-ylmethyl)-5,6-dihydro-1,4,2-dioxazine is C[C@@H]1ON=C(C2(C)CCNCC2)O[C@H]1CN1CCCCC1.
What is the InChIKey of (5S,6S)-6-methyl-3-(4-methylpiperidin-4-yl)-5-(piperidin-1-ylmethyl)-5,6-dihydro-1,4,2-dioxazine?
The InChIKey is MOMPLBVNLWZSHC-KBPBESRZSA-N. The full InChI is InChI=1S/C16H29N3O2/c1-13-14(12-19-10-4-3-5-11-19)20-15(18-21-13)16(2)6-8-17-9-7-16/h13-14,17H,3-12H2,1-2H3/t13-,14-/m0/s1.
What are the key properties of (5S,6S)-6-methyl-3-(4-methylpiperidin-4-yl)-5-(piperidin-1-ylmethyl)-5,6-dihydro-1,4,2-dioxazine?
(5S,6S)-6-methyl-3-(4-methylpiperidin-4-yl)-5-(piperidin-1-ylmethyl)-5,6-dihydro-1,4,2-dioxazine has a molecular weight of 295.43 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S)-6-methyl-3-(4-methylpiperidin-4-yl)-5-(piperidin-1-ylmethyl)-5,6-dihydro-1,4,2-dioxazine is sourced from PubChem (CID 172523985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).