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

C35H45N5O7S — CID 172549515

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

2-(4-aminocyclohexyl)-7-[6-[(2S,6R)-2,6-dimethoxymorpholin-4-yl]-3-pyridinyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 172549515) has the molecular formula C35H45N5O7S and a molecular weight of 679.84 g/mol. Its IUPAC name is 2-(4-aminocyclohexyl)-7-[6-[(2S,6R)-2,6-dimethoxymorpholin-4-yl]-3-pyridinyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: 2-(4-aminocyclohexyl)-7-[6-[(2S,6R)-2,6-dimethoxymorpholin-4-yl]-3-pyridinyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide
• PubChem CID: 172549515
• Molecular Formula: C35H45N5O7S
• Molecular Weight: 679.84 g/mol
• Exact Mass: 679.30
• IUPAC Name: 2-(4-aminocyclohexyl)-7-[6-[(2S,6R)-2,6-dimethoxymorpholin-4-yl]-3-pyridinyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide
• SMILES: CO[C@H]1CN(c2ccc(-c3cc(C(=O)NCc4c(SC)cc(C)[nH]c4=O)c(C)c4c3OC(C)(C3CCC(N)CC3)O4)cn2)C[C@@H](OC)O1
• InChI: InChI=1S/C35H45N5O7S/c1-19-13-27(48-6)26(34(42)39-19)16-38-33(41)24-14-25(21-7-12-28(37-15-21)40-17-29(43-4)45-30(18-40)44-5)32-31(20(24)2)46-35(3,47-32)22-8-10-23(36)11-9-22/h7,12-15,22-23,29-30H,8-11,16-18,36H2,1-6H3,(H,38,41)(H,39,42)/t22?,23?,29-,30+,35?
• InChIKey: OAXHGJCXXYWGOH-MHMXIGNXSA-N
• XLogP: 4.49
• TPSA: 150.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.84
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminocyclohexyl)-7-[6-[(2S,6R)-2,6-dimethoxymorpholin-4-yl]-3-pyridinyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide?

The IUPAC name of 2-(4-aminocyclohexyl)-7-[6-[(2S,6R)-2,6-dimethoxymorpholin-4-yl]-3-pyridinyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide (CID 172549515) is 2-(4-aminocyclohexyl)-7-[6-[(2S,6R)-2,6-dimethoxymorpholin-4-yl]-3-pyridinyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide.

What is the SMILES notation for 2-(4-aminocyclohexyl)-7-[6-[(2S,6R)-2,6-dimethoxymorpholin-4-yl]-3-pyridinyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide?

The canonical SMILES for 2-(4-aminocyclohexyl)-7-[6-[(2S,6R)-2,6-dimethoxymorpholin-4-yl]-3-pyridinyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide is CO[C@H]1CN(c2ccc(-c3cc(C(=O)NCc4c(SC)cc(C)[nH]c4=O)c(C)c4c3OC(C)(C3CCC(N)CC3)O4)cn2)C[C@@H](OC)O1.

What is the InChIKey of 2-(4-aminocyclohexyl)-7-[6-[(2S,6R)-2,6-dimethoxymorpholin-4-yl]-3-pyridinyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide?

The InChIKey is OAXHGJCXXYWGOH-MHMXIGNXSA-N. The full InChI is InChI=1S/C35H45N5O7S/c1-19-13-27(48-6)26(34(42)39-19)16-38-33(41)24-14-25(21-7-12-28(37-15-21)40-17-29(43-4)45-30(18-40)44-5)32-31(20(24)2)46-35(3,47-32)22-8-10-23(36)11-9-22/h7,12-15,22-23,29-30H,8-11,16-18,36H2,1-6H3,(H,38,41)(H,39,42)/t22?,23?,29-,30+,35?.

What are the key properties of 2-(4-aminocyclohexyl)-7-[6-[(2S,6R)-2,6-dimethoxymorpholin-4-yl]-3-pyridinyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide?

2-(4-aminocyclohexyl)-7-[6-[(2S,6R)-2,6-dimethoxymorpholin-4-yl]-3-pyridinyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 679.84 g/mol, XLogP of 4.49, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-aminocyclohexyl)-7-[6-[(2S,6R)-2,6-dimethoxymorpholin-4-yl]-3-pyridinyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 172549515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).