(2R)-7-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[1-(2-phenylethyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide

C42H51N5O5S — CID 168986168

IUPAC(2R)-7-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[1-(2-phenylethyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide
SMILESCSc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(N3C[C@@H](C)O[C@@H](C)C3)nc2)c2c(c1C)O[C@@](C)(C1CCN(CCc3ccccc3)CC1)O2
InChIInChI=1S/C42H51N5O5S/c1-26-20-36(53-6)35(41(49)45-26)23-44-40(48)33-21-34(31-12-13-37(43-22-31)47-24-27(2)50-28(3)25-47)39-38(29(33)4)51-42(5,52-39)32-15-18-46(19-16-32)17-14-30-10-8-7-9-11-30/h7-13,20-22,27-28,32H,14-19,23-25H2,1-6H3,(H,44,48)(H,45,49)/t27-,28+,42-/m1/s1
InChIKeyOKEYWTGFVYLEDG-KVVSOPCYSA-N
MW737.97 g/mol
LogP6.76
Rot. Bonds10

About (2R)-7-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[1-(2-phenylethyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide

(2R)-7-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[1-(2-phenylethyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 168986168) has the molecular formula C42H51N5O5S and a molecular weight of 737.97 g/mol. Its IUPAC name is (2R)-7-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[1-(2-phenylethyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound Name(2R)-7-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[1-(2-phenylethyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide
PubChem CID168986168
Molecular FormulaC42H51N5O5S
Molecular Weight737.97 g/mol
Exact Mass737.36
IUPAC Name(2R)-7-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[1-(2-phenylethyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide
SMILESCSc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(N3C[C@@H](C)O[C@@H](C)C3)nc2)c2c(c1C)O[C@@](C)(C1CCN(CCc3ccccc3)CC1)O2
InChIInChI=1S/C42H51N5O5S/c1-26-20-36(53-6)35(41(49)45-26)23-44-40(48)33-21-34(31-12-13-37(43-22-31)47-24-27(2)50-28(3)25-47)39-38(29(33)4)51-42(5,52-39)32-15-18-46(19-16-32)17-14-30-10-8-7-9-11-30/h7-13,20-22,27-28,32H,14-19,23-25H2,1-6H3,(H,44,48)(H,45,49)/t27-,28+,42-/m1/s1
InChIKeyOKEYWTGFVYLEDG-KVVSOPCYSA-N
XLogP6.76
TPSA109.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.97
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2R)-7-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[1-(2-phenylethyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-7-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[1-(2-phenylethyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of (2R)-7-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[1-(2-phenylethyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide (CID 168986168) is (2R)-7-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[1-(2-phenylethyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for (2R)-7-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[1-(2-phenylethyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for (2R)-7-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[1-(2-phenylethyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide is CSc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(N3C[C@@H](C)O[C@@H](C)C3)nc2)c2c(c1C)O[C@@](C)(C1CCN(CCc3ccccc3)CC1)O2.
What is the InChIKey of (2R)-7-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[1-(2-phenylethyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is OKEYWTGFVYLEDG-KVVSOPCYSA-N. The full InChI is InChI=1S/C42H51N5O5S/c1-26-20-36(53-6)35(41(49)45-26)23-44-40(48)33-21-34(31-12-13-37(43-22-31)47-24-27(2)50-28(3)25-47)39-38(29(33)4)51-42(5,52-39)32-15-18-46(19-16-32)17-14-30-10-8-7-9-11-30/h7-13,20-22,27-28,32H,14-19,23-25H2,1-6H3,(H,44,48)(H,45,49)/t27-,28+,42-/m1/s1.
What are the key properties of (2R)-7-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[1-(2-phenylethyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide?
(2R)-7-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[1-(2-phenylethyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 737.97 g/mol, XLogP of 6.76, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-7-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[1-(2-phenylethyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 168986168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).