3-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[3-[(2R)-2-(dimethylamino)butoxy]-2-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]-1-methyl-1-(oxetan-3-yl)urea

C30H41Cl2N5O4 — CID 59505018

About 3-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[3-[(2R)-2-(dimethylamino)butoxy]-2-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]-1-methyl-1-(oxetan-3-yl)urea

3-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[3-[(2R)-2-(dimethylamino)butoxy]-2-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]-1-methyl-1-(oxetan-3-yl)urea (PubChem CID 59505018) has the molecular formula C30H41Cl2N5O4 and a molecular weight of 606.60 g/mol. Its IUPAC name is 3-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[3-[(2R)-2-(dimethylamino)butoxy]-2-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]-1-methyl-1-(oxetan-3-yl)urea.

Molecular Properties

• Compound Name: 3-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[3-[(2R)-2-(dimethylamino)butoxy]-2-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]-1-methyl-1-(oxetan-3-yl)urea
• PubChem CID: 59505018
• Molecular Formula: C30H41Cl2N5O4
• Molecular Weight: 606.60 g/mol
• Exact Mass: 605.25
• IUPAC Name: 3-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[3-[(2R)-2-(dimethylamino)butoxy]-2-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]-1-methyl-1-(oxetan-3-yl)urea
• SMILES: CC[C@H](COc1cccnc1C1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)N(C)C2COC2)CC1)N(C)C
• InChI: InChI=1S/C30H41Cl2N5O4/c1-5-23(35(2)3)19-41-27-7-6-12-33-28(27)20-10-13-37(14-11-20)29(38)26(15-21-8-9-22(31)16-25(21)32)34-30(39)36(4)24-17-40-18-24/h6-9,12,16,20,23-24,26H,5,10-11,13-15,17-19H2,1-4H3,(H,34,39)/t23-,26-/m1/s1
• InChIKey: GQUKMPXSHRBLFC-ZEQKJWHPSA-N
• XLogP: 4.46
• TPSA: 87.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.60
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[3-[(2R)-2-(dimethylamino)butoxy]-2-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]-1-methyl-1-(oxetan-3-yl)urea?

The IUPAC name of 3-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[3-[(2R)-2-(dimethylamino)butoxy]-2-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]-1-methyl-1-(oxetan-3-yl)urea (CID 59505018) is 3-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[3-[(2R)-2-(dimethylamino)butoxy]-2-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]-1-methyl-1-(oxetan-3-yl)urea.

What is the SMILES notation for 3-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[3-[(2R)-2-(dimethylamino)butoxy]-2-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]-1-methyl-1-(oxetan-3-yl)urea?

The canonical SMILES for 3-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[3-[(2R)-2-(dimethylamino)butoxy]-2-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]-1-methyl-1-(oxetan-3-yl)urea is CC[C@H](COc1cccnc1C1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)N(C)C2COC2)CC1)N(C)C.

What is the InChIKey of 3-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[3-[(2R)-2-(dimethylamino)butoxy]-2-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]-1-methyl-1-(oxetan-3-yl)urea?

The InChIKey is GQUKMPXSHRBLFC-ZEQKJWHPSA-N. The full InChI is InChI=1S/C30H41Cl2N5O4/c1-5-23(35(2)3)19-41-27-7-6-12-33-28(27)20-10-13-37(14-11-20)29(38)26(15-21-8-9-22(31)16-25(21)32)34-30(39)36(4)24-17-40-18-24/h6-9,12,16,20,23-24,26H,5,10-11,13-15,17-19H2,1-4H3,(H,34,39)/t23-,26-/m1/s1.

What are the key properties of 3-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[3-[(2R)-2-(dimethylamino)butoxy]-2-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]-1-methyl-1-(oxetan-3-yl)urea?

3-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[3-[(2R)-2-(dimethylamino)butoxy]-2-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]-1-methyl-1-(oxetan-3-yl)urea has a molecular weight of 606.60 g/mol, XLogP of 4.46, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[3-[(2R)-2-(dimethylamino)butoxy]-2-pyridinyl]piperidin-1-yl]-1-oxopropan-2-yl]-1-methyl-1-(oxetan-3-yl)urea is sourced from PubChem (CID 59505018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).