5-(2-chloro-3-methoxyphenyl)-1-[2-[4-(8-methoxy-4-oxo-2,5-dihydro-1H-3-benzazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-3-propan-2-ylpyrimidine-2,4-dione

C32H37ClN4O6 — CID 157088561

About 5-(2-chloro-3-methoxyphenyl)-1-[2-[4-(8-methoxy-4-oxo-2,5-dihydro-1H-3-benzazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-3-propan-2-ylpyrimidine-2,4-dione

5-(2-chloro-3-methoxyphenyl)-1-[2-[4-(8-methoxy-4-oxo-2,5-dihydro-1H-3-benzazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-3-propan-2-ylpyrimidine-2,4-dione (PubChem CID 157088561) has the molecular formula C32H37ClN4O6 and a molecular weight of 609.12 g/mol. Its IUPAC name is 5-(2-chloro-3-methoxyphenyl)-1-[2-[4-(8-methoxy-4-oxo-2,5-dihydro-1H-3-benzazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-3-propan-2-ylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 5-(2-chloro-3-methoxyphenyl)-1-[2-[4-(8-methoxy-4-oxo-2,5-dihydro-1H-3-benzazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-3-propan-2-ylpyrimidine-2,4-dione
• PubChem CID: 157088561
• Molecular Formula: C32H37ClN4O6
• Molecular Weight: 609.12 g/mol
• Exact Mass: 608.24
• IUPAC Name: 5-(2-chloro-3-methoxyphenyl)-1-[2-[4-(8-methoxy-4-oxo-2,5-dihydro-1H-3-benzazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-3-propan-2-ylpyrimidine-2,4-dione
• SMILES: COc1ccc2c(c1)CCN(C1CCN(C(=O)Cn3cc(-c4cccc(OC)c4Cl)c(=O)n(C(C)C)c3=O)CC1)C(=O)C2
• InChI: InChI=1S/C32H37ClN4O6/c1-20(2)37-31(40)26(25-6-5-7-27(43-4)30(25)33)18-35(32(37)41)19-29(39)34-13-11-23(12-14-34)36-15-10-22-16-24(42-3)9-8-21(22)17-28(36)38/h5-9,16,18,20,23H,10-15,17,19H2,1-4H3
• InChIKey: AEJPTFLBYWWHPB-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 103.08 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.12
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-3-methoxyphenyl)-1-[2-[4-(8-methoxy-4-oxo-2,5-dihydro-1H-3-benzazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-3-propan-2-ylpyrimidine-2,4-dione?

The IUPAC name of 5-(2-chloro-3-methoxyphenyl)-1-[2-[4-(8-methoxy-4-oxo-2,5-dihydro-1H-3-benzazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-3-propan-2-ylpyrimidine-2,4-dione (CID 157088561) is 5-(2-chloro-3-methoxyphenyl)-1-[2-[4-(8-methoxy-4-oxo-2,5-dihydro-1H-3-benzazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-3-propan-2-ylpyrimidine-2,4-dione.

What is the SMILES notation for 5-(2-chloro-3-methoxyphenyl)-1-[2-[4-(8-methoxy-4-oxo-2,5-dihydro-1H-3-benzazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-3-propan-2-ylpyrimidine-2,4-dione?

The canonical SMILES for 5-(2-chloro-3-methoxyphenyl)-1-[2-[4-(8-methoxy-4-oxo-2,5-dihydro-1H-3-benzazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-3-propan-2-ylpyrimidine-2,4-dione is COc1ccc2c(c1)CCN(C1CCN(C(=O)Cn3cc(-c4cccc(OC)c4Cl)c(=O)n(C(C)C)c3=O)CC1)C(=O)C2.

What is the InChIKey of 5-(2-chloro-3-methoxyphenyl)-1-[2-[4-(8-methoxy-4-oxo-2,5-dihydro-1H-3-benzazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-3-propan-2-ylpyrimidine-2,4-dione?

The InChIKey is AEJPTFLBYWWHPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37ClN4O6/c1-20(2)37-31(40)26(25-6-5-7-27(43-4)30(25)33)18-35(32(37)41)19-29(39)34-13-11-23(12-14-34)36-15-10-22-16-24(42-3)9-8-21(22)17-28(36)38/h5-9,16,18,20,23H,10-15,17,19H2,1-4H3.

What are the key properties of 5-(2-chloro-3-methoxyphenyl)-1-[2-[4-(8-methoxy-4-oxo-2,5-dihydro-1H-3-benzazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-3-propan-2-ylpyrimidine-2,4-dione?

5-(2-chloro-3-methoxyphenyl)-1-[2-[4-(8-methoxy-4-oxo-2,5-dihydro-1H-3-benzazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-3-propan-2-ylpyrimidine-2,4-dione has a molecular weight of 609.12 g/mol, XLogP of 3.55, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-chloro-3-methoxyphenyl)-1-[2-[4-(8-methoxy-4-oxo-2,5-dihydro-1H-3-benzazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-3-propan-2-ylpyrimidine-2,4-dione is sourced from PubChem (CID 157088561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).