7-(3,6-dihydro-2H-pyran-4-yl)-2-[4-(dimethylamino)cyclohexyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide

C31H41N3O5 — CID 126481953

About 7-(3,6-dihydro-2H-pyran-4-yl)-2-[4-(dimethylamino)cyclohexyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide

7-(3,6-dihydro-2H-pyran-4-yl)-2-[4-(dimethylamino)cyclohexyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide (PubChem CID 126481953) has the molecular formula C31H41N3O5 and a molecular weight of 535.69 g/mol. Its IUPAC name is 7-(3,6-dihydro-2H-pyran-4-yl)-2-[4-(dimethylamino)cyclohexyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: 7-(3,6-dihydro-2H-pyran-4-yl)-2-[4-(dimethylamino)cyclohexyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide
• PubChem CID: 126481953
• Molecular Formula: C31H41N3O5
• Molecular Weight: 535.69 g/mol
• Exact Mass: 535.30
• IUPAC Name: 7-(3,6-dihydro-2H-pyran-4-yl)-2-[4-(dimethylamino)cyclohexyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide
• SMILES: Cc1cc(C)c(CNC(=O)c2cc(C3=CCOCC3)c3c(c2C)OC(C)(C2CCC(N(C)C)CC2)O3)c(=O)[nH]1
• InChI: InChI=1S/C31H41N3O5/c1-18-15-19(2)33-30(36)26(18)17-32-29(35)24-16-25(21-11-13-37-14-12-21)28-27(20(24)3)38-31(4,39-28)22-7-9-23(10-8-22)34(5)6/h11,15-16,22-23H,7-10,12-14,17H2,1-6H3,(H,32,35)(H,33,36)
• InChIKey: VRCUNFZXOLTSTQ-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 92.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.69
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-(3,6-dihydro-2H-pyran-4-yl)-2-[4-(dimethylamino)cyclohexyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide?

The IUPAC name of 7-(3,6-dihydro-2H-pyran-4-yl)-2-[4-(dimethylamino)cyclohexyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide (CID 126481953) is 7-(3,6-dihydro-2H-pyran-4-yl)-2-[4-(dimethylamino)cyclohexyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide.

What is the SMILES notation for 7-(3,6-dihydro-2H-pyran-4-yl)-2-[4-(dimethylamino)cyclohexyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide?

The canonical SMILES for 7-(3,6-dihydro-2H-pyran-4-yl)-2-[4-(dimethylamino)cyclohexyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide is Cc1cc(C)c(CNC(=O)c2cc(C3=CCOCC3)c3c(c2C)OC(C)(C2CCC(N(C)C)CC2)O3)c(=O)[nH]1.

What is the InChIKey of 7-(3,6-dihydro-2H-pyran-4-yl)-2-[4-(dimethylamino)cyclohexyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide?

The InChIKey is VRCUNFZXOLTSTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N3O5/c1-18-15-19(2)33-30(36)26(18)17-32-29(35)24-16-25(21-11-13-37-14-12-21)28-27(20(24)3)38-31(4,39-28)22-7-9-23(10-8-22)34(5)6/h11,15-16,22-23H,7-10,12-14,17H2,1-6H3,(H,32,35)(H,33,36).

What are the key properties of 7-(3,6-dihydro-2H-pyran-4-yl)-2-[4-(dimethylamino)cyclohexyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide?

7-(3,6-dihydro-2H-pyran-4-yl)-2-[4-(dimethylamino)cyclohexyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide has a molecular weight of 535.69 g/mol, XLogP of 4.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3,6-dihydro-2H-pyran-4-yl)-2-[4-(dimethylamino)cyclohexyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 126481953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).