(3S,4R)-3-hydroxy-2,2-dimethyl-4-piperidin-1-yl-3,4-dihydrochromene-6-carboxamide;methane

C18H28N2O3 — CID 70578226

IUPAC(3S,4R)-3-hydroxy-2,2-dimethyl-4-piperidin-1-yl-3,4-dihydrochromene-6-carboxamide;methane
SMILESC.CC1(C)Oc2ccc(C(N)=O)cc2[C@@H](N2CCCCC2)[C@@H]1O
InChIInChI=1S/C17H24N2O3.CH4/c1-17(2)15(20)14(19-8-4-3-5-9-19)12-10-11(16(18)21)6-7-13(12)22-17;/h6-7,10,14-15,20H,3-5,8-9H2,1-2H3,(H2,18,21);1H4/t14-,15+;/m1./s1
InChIKeyMDYHTRLNMIEGLK-LIOBNPLQSA-N
MW320.43 g/mol
LogP2.48
Rot. Bonds2

About (3S,4R)-3-hydroxy-2,2-dimethyl-4-piperidin-1-yl-3,4-dihydrochromene-6-carboxamide;methane

(3S,4R)-3-hydroxy-2,2-dimethyl-4-piperidin-1-yl-3,4-dihydrochromene-6-carboxamide;methane (PubChem CID 70578226) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is (3S,4R)-3-hydroxy-2,2-dimethyl-4-piperidin-1-yl-3,4-dihydrochromene-6-carboxamide;methane.

Molecular Properties

Compound Name(3S,4R)-3-hydroxy-2,2-dimethyl-4-piperidin-1-yl-3,4-dihydrochromene-6-carboxamide;methane
PubChem CID70578226
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Name(3S,4R)-3-hydroxy-2,2-dimethyl-4-piperidin-1-yl-3,4-dihydrochromene-6-carboxamide;methane
SMILESC.CC1(C)Oc2ccc(C(N)=O)cc2[C@@H](N2CCCCC2)[C@@H]1O
InChIInChI=1S/C17H24N2O3.CH4/c1-17(2)15(20)14(19-8-4-3-5-9-19)12-10-11(16(18)21)6-7-13(12)22-17;/h6-7,10,14-15,20H,3-5,8-9H2,1-2H3,(H2,18,21);1H4/t14-,15+;/m1./s1
InChIKeyMDYHTRLNMIEGLK-LIOBNPLQSA-N
XLogP2.48
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-hydroxy-2,2-dimethyl-4-piperidin-1-yl-3,4-dihydrochromene-6-carboxamide;methane?
The IUPAC name of (3S,4R)-3-hydroxy-2,2-dimethyl-4-piperidin-1-yl-3,4-dihydrochromene-6-carboxamide;methane (CID 70578226) is (3S,4R)-3-hydroxy-2,2-dimethyl-4-piperidin-1-yl-3,4-dihydrochromene-6-carboxamide;methane.
What is the SMILES notation for (3S,4R)-3-hydroxy-2,2-dimethyl-4-piperidin-1-yl-3,4-dihydrochromene-6-carboxamide;methane?
The canonical SMILES for (3S,4R)-3-hydroxy-2,2-dimethyl-4-piperidin-1-yl-3,4-dihydrochromene-6-carboxamide;methane is C.CC1(C)Oc2ccc(C(N)=O)cc2[C@@H](N2CCCCC2)[C@@H]1O.
What is the InChIKey of (3S,4R)-3-hydroxy-2,2-dimethyl-4-piperidin-1-yl-3,4-dihydrochromene-6-carboxamide;methane?
The InChIKey is MDYHTRLNMIEGLK-LIOBNPLQSA-N. The full InChI is InChI=1S/C17H24N2O3.CH4/c1-17(2)15(20)14(19-8-4-3-5-9-19)12-10-11(16(18)21)6-7-13(12)22-17;/h6-7,10,14-15,20H,3-5,8-9H2,1-2H3,(H2,18,21);1H4/t14-,15+;/m1./s1.
What are the key properties of (3S,4R)-3-hydroxy-2,2-dimethyl-4-piperidin-1-yl-3,4-dihydrochromene-6-carboxamide;methane?
(3S,4R)-3-hydroxy-2,2-dimethyl-4-piperidin-1-yl-3,4-dihydrochromene-6-carboxamide;methane has a molecular weight of 320.43 g/mol, XLogP of 2.48, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-hydroxy-2,2-dimethyl-4-piperidin-1-yl-3,4-dihydrochromene-6-carboxamide;methane is sourced from PubChem (CID 70578226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).