N-[(2R)-1-[(4R)-4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(1,2-dihydropyridin-4-yl)acetamide;methane;hydrate

C26H42ClN3O3 — CID 159255512

About N-[(2R)-1-[(4R)-4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(1,2-dihydropyridin-4-yl)acetamide;methane;hydrate

N-[(2R)-1-[(4R)-4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(1,2-dihydropyridin-4-yl)acetamide;methane;hydrate (PubChem CID 159255512) has the molecular formula C26H42ClN3O3 and a molecular weight of 480.09 g/mol. Its IUPAC name is N-[(2R)-1-[(4R)-4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(1,2-dihydropyridin-4-yl)acetamide;methane;hydrate.

Molecular Properties

• Compound Name: N-[(2R)-1-[(4R)-4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(1,2-dihydropyridin-4-yl)acetamide;methane;hydrate
• PubChem CID: 159255512
• Molecular Formula: C26H42ClN3O3
• Molecular Weight: 480.09 g/mol
• Exact Mass: 479.29
• IUPAC Name: N-[(2R)-1-[(4R)-4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(1,2-dihydropyridin-4-yl)acetamide;methane;hydrate
• SMILES: C.CC(C)[C@@H](NC(=O)CC1=CCNC=C1)C(=O)N1CC[C@H](C2=CC=C(Cl)CC2)C(C)(C)C1.O
• InChI: InChI=1S/C25H36ClN3O2.CH4.H2O/c1-17(2)23(28-22(30)15-18-9-12-27-13-10-18)24(31)29-14-11-21(25(3,4)16-29)19-5-7-20(26)8-6-19;;/h5,7,9-10,12,17,21,23,27H,6,8,11,13-16H2,1-4H3,(H,28,30);1H4;1H2/t21-,23-;;/m1../s1
• InChIKey: WOWPDGPILIJXHI-GBUPLUEPSA-N
• XLogP: 4.09
• TPSA: 92.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.09
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[(4R)-4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(1,2-dihydropyridin-4-yl)acetamide;methane;hydrate?

The IUPAC name of N-[(2R)-1-[(4R)-4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(1,2-dihydropyridin-4-yl)acetamide;methane;hydrate (CID 159255512) is N-[(2R)-1-[(4R)-4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(1,2-dihydropyridin-4-yl)acetamide;methane;hydrate.

What is the SMILES notation for N-[(2R)-1-[(4R)-4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(1,2-dihydropyridin-4-yl)acetamide;methane;hydrate?

The canonical SMILES for N-[(2R)-1-[(4R)-4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(1,2-dihydropyridin-4-yl)acetamide;methane;hydrate is C.CC(C)[C@@H](NC(=O)CC1=CCNC=C1)C(=O)N1CC[C@H](C2=CC=C(Cl)CC2)C(C)(C)C1.O.

What is the InChIKey of N-[(2R)-1-[(4R)-4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(1,2-dihydropyridin-4-yl)acetamide;methane;hydrate?

The InChIKey is WOWPDGPILIJXHI-GBUPLUEPSA-N. The full InChI is InChI=1S/C25H36ClN3O2.CH4.H2O/c1-17(2)23(28-22(30)15-18-9-12-27-13-10-18)24(31)29-14-11-21(25(3,4)16-29)19-5-7-20(26)8-6-19;;/h5,7,9-10,12,17,21,23,27H,6,8,11,13-16H2,1-4H3,(H,28,30);1H4;1H2/t21-,23-;;/m1../s1.

What are the key properties of N-[(2R)-1-[(4R)-4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(1,2-dihydropyridin-4-yl)acetamide;methane;hydrate?

N-[(2R)-1-[(4R)-4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(1,2-dihydropyridin-4-yl)acetamide;methane;hydrate has a molecular weight of 480.09 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[(4R)-4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(1,2-dihydropyridin-4-yl)acetamide;methane;hydrate is sourced from PubChem (CID 159255512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).