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

C27H37N3O4 — CID 126481769

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

(2S)-2-[4-(dimethylamino)cyclohexyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4,7-trimethyl-1,3-benzodioxole-5-carboxamide (PubChem CID 126481769) has the molecular formula C27H37N3O4 and a molecular weight of 467.61 g/mol. Its IUPAC name is (2S)-2-[4-(dimethylamino)cyclohexyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4,7-trimethyl-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: (2S)-2-[4-(dimethylamino)cyclohexyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4,7-trimethyl-1,3-benzodioxole-5-carboxamide
• PubChem CID: 126481769
• Molecular Formula: C27H37N3O4
• Molecular Weight: 467.61 g/mol
• Exact Mass: 467.28
• IUPAC Name: (2S)-2-[4-(dimethylamino)cyclohexyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4,7-trimethyl-1,3-benzodioxole-5-carboxamide
• SMILES: Cc1cc(C)c(CNC(=O)c2cc(C)c3c(c2C)O[C@@](C)(C2CCC(N(C)C)CC2)O3)c(=O)[nH]1
• InChI: InChI=1S/C27H37N3O4/c1-15-12-17(3)29-26(32)22(15)14-28-25(31)21-13-16(2)23-24(18(21)4)34-27(5,33-23)19-8-10-20(11-9-19)30(6)7/h12-13,19-20H,8-11,14H2,1-7H3,(H,28,31)(H,29,32)/t19?,20?,27-/m0/s1
• InChIKey: BYNNCOPCEROLEO-IRQSHYTFSA-N
• XLogP: 4.15
• TPSA: 83.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.61
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[4-(dimethylamino)cyclohexyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4,7-trimethyl-1,3-benzodioxole-5-carboxamide (CID 126481769) is (2S)-2-[4-(dimethylamino)cyclohexyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4,7-trimethyl-1,3-benzodioxole-5-carboxamide.

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

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

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

The InChIKey is BYNNCOPCEROLEO-IRQSHYTFSA-N. The full InChI is InChI=1S/C27H37N3O4/c1-15-12-17(3)29-26(32)22(15)14-28-25(31)21-13-16(2)23-24(18(21)4)34-27(5,33-23)19-8-10-20(11-9-19)30(6)7/h12-13,19-20H,8-11,14H2,1-7H3,(H,28,31)(H,29,32)/t19?,20?,27-/m0/s1.

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

(2S)-2-[4-(dimethylamino)cyclohexyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4,7-trimethyl-1,3-benzodioxole-5-carboxamide has a molecular weight of 467.61 g/mol, XLogP of 4.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-(dimethylamino)cyclohexyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4,7-trimethyl-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 126481769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).