(2S)-5-chloro-N-[(4-cyclopropyl-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-(dimethylamino)cyclohexyl]-8-methyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide

C28H36ClN3O4 — CID 170062969

About (2S)-5-chloro-N-[(4-cyclopropyl-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-(dimethylamino)cyclohexyl]-8-methyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide

(2S)-5-chloro-N-[(4-cyclopropyl-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-(dimethylamino)cyclohexyl]-8-methyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide (PubChem CID 170062969) has the molecular formula C28H36ClN3O4 and a molecular weight of 514.07 g/mol. Its IUPAC name is (2S)-5-chloro-N-[(4-cyclopropyl-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-(dimethylamino)cyclohexyl]-8-methyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide.

Molecular Properties

• Compound Name: (2S)-5-chloro-N-[(4-cyclopropyl-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-(dimethylamino)cyclohexyl]-8-methyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
• PubChem CID: 170062969
• Molecular Formula: C28H36ClN3O4
• Molecular Weight: 514.07 g/mol
• Exact Mass: 513.24
• IUPAC Name: (2S)-5-chloro-N-[(4-cyclopropyl-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-(dimethylamino)cyclohexyl]-8-methyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
• SMILES: Cc1cc(C2CC2)c(CNC(=O)c2cc(Cl)c3c(c2C)O[C@@H](C2CCC(N(C)C)CC2)CO3)c(=O)[nH]1
• InChI: InChI=1S/C28H36ClN3O4/c1-15-11-21(17-5-6-17)22(28(34)31-15)13-30-27(33)20-12-23(29)26-25(16(20)2)36-24(14-35-26)18-7-9-19(10-8-18)32(3)4/h11-12,17-19,24H,5-10,13-14H2,1-4H3,(H,30,33)(H,31,34)/t18?,19?,24-/m1/s1
• InChIKey: QQFJASFHHPQRFZ-RGELYXPASA-N
• XLogP: 4.71
• TPSA: 83.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.07
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-5-chloro-N-[(4-cyclopropyl-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-(dimethylamino)cyclohexyl]-8-methyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide?

The IUPAC name of (2S)-5-chloro-N-[(4-cyclopropyl-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-(dimethylamino)cyclohexyl]-8-methyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide (CID 170062969) is (2S)-5-chloro-N-[(4-cyclopropyl-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-(dimethylamino)cyclohexyl]-8-methyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide.

What is the SMILES notation for (2S)-5-chloro-N-[(4-cyclopropyl-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-(dimethylamino)cyclohexyl]-8-methyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide?

The canonical SMILES for (2S)-5-chloro-N-[(4-cyclopropyl-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-(dimethylamino)cyclohexyl]-8-methyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide is Cc1cc(C2CC2)c(CNC(=O)c2cc(Cl)c3c(c2C)O[C@@H](C2CCC(N(C)C)CC2)CO3)c(=O)[nH]1.

What is the InChIKey of (2S)-5-chloro-N-[(4-cyclopropyl-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-(dimethylamino)cyclohexyl]-8-methyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide?

The InChIKey is QQFJASFHHPQRFZ-RGELYXPASA-N. The full InChI is InChI=1S/C28H36ClN3O4/c1-15-11-21(17-5-6-17)22(28(34)31-15)13-30-27(33)20-12-23(29)26-25(16(20)2)36-24(14-35-26)18-7-9-19(10-8-18)32(3)4/h11-12,17-19,24H,5-10,13-14H2,1-4H3,(H,30,33)(H,31,34)/t18?,19?,24-/m1/s1.

What are the key properties of (2S)-5-chloro-N-[(4-cyclopropyl-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-(dimethylamino)cyclohexyl]-8-methyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide?

(2S)-5-chloro-N-[(4-cyclopropyl-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-(dimethylamino)cyclohexyl]-8-methyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide has a molecular weight of 514.07 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-chloro-N-[(4-cyclopropyl-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-(dimethylamino)cyclohexyl]-8-methyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide is sourced from PubChem (CID 170062969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).