5-(2,3-dichlorophenyl)-1-[2-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-3-[(2S)-1-methylsulfonylpropan-2-yl]pyrimidine-2,4-dione

C31H35Cl2N5O7S — CID 121445951

About 5-(2,3-dichlorophenyl)-1-[2-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-3-[(2S)-1-methylsulfonylpropan-2-yl]pyrimidine-2,4-dione

5-(2,3-dichlorophenyl)-1-[2-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-3-[(2S)-1-methylsulfonylpropan-2-yl]pyrimidine-2,4-dione (PubChem CID 121445951) has the molecular formula C31H35Cl2N5O7S and a molecular weight of 692.62 g/mol. Its IUPAC name is 5-(2,3-dichlorophenyl)-1-[2-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-3-[(2S)-1-methylsulfonylpropan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 5-(2,3-dichlorophenyl)-1-[2-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-3-[(2S)-1-methylsulfonylpropan-2-yl]pyrimidine-2,4-dione
• PubChem CID: 121445951
• Molecular Formula: C31H35Cl2N5O7S
• Molecular Weight: 692.62 g/mol
• Exact Mass: 691.16
• IUPAC Name: 5-(2,3-dichlorophenyl)-1-[2-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-3-[(2S)-1-methylsulfonylpropan-2-yl]pyrimidine-2,4-dione
• SMILES: COc1ccc2c(c1)CCN(C1CCN(C(=O)Cn3cc(-c4cccc(Cl)c4Cl)c(=O)n([C@@H](C)CS(C)(=O)=O)c3=O)CC1)C(=O)N2
• InChI: InChI=1S/C31H35Cl2N5O7S/c1-19(18-46(3,43)44)38-29(40)24(23-5-4-6-25(32)28(23)33)16-36(31(38)42)17-27(39)35-12-10-21(11-13-35)37-14-9-20-15-22(45-2)7-8-26(20)34-30(37)41/h4-8,15-16,19,21H,9-14,17-18H2,1-3H3,(H,34,41)/t19-/m0/s1
• InChIKey: QQXLLJFLFPYLKH-IBGZPJMESA-N
• XLogP: 3.68
• TPSA: 140.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	692.62
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dichlorophenyl)-1-[2-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-3-[(2S)-1-methylsulfonylpropan-2-yl]pyrimidine-2,4-dione?

The IUPAC name of 5-(2,3-dichlorophenyl)-1-[2-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-3-[(2S)-1-methylsulfonylpropan-2-yl]pyrimidine-2,4-dione (CID 121445951) is 5-(2,3-dichlorophenyl)-1-[2-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-3-[(2S)-1-methylsulfonylpropan-2-yl]pyrimidine-2,4-dione.

What is the SMILES notation for 5-(2,3-dichlorophenyl)-1-[2-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-3-[(2S)-1-methylsulfonylpropan-2-yl]pyrimidine-2,4-dione?

The canonical SMILES for 5-(2,3-dichlorophenyl)-1-[2-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-3-[(2S)-1-methylsulfonylpropan-2-yl]pyrimidine-2,4-dione is COc1ccc2c(c1)CCN(C1CCN(C(=O)Cn3cc(-c4cccc(Cl)c4Cl)c(=O)n([C@@H](C)CS(C)(=O)=O)c3=O)CC1)C(=O)N2.

What is the InChIKey of 5-(2,3-dichlorophenyl)-1-[2-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-3-[(2S)-1-methylsulfonylpropan-2-yl]pyrimidine-2,4-dione?

The InChIKey is QQXLLJFLFPYLKH-IBGZPJMESA-N. The full InChI is InChI=1S/C31H35Cl2N5O7S/c1-19(18-46(3,43)44)38-29(40)24(23-5-4-6-25(32)28(23)33)16-36(31(38)42)17-27(39)35-12-10-21(11-13-35)37-14-9-20-15-22(45-2)7-8-26(20)34-30(37)41/h4-8,15-16,19,21H,9-14,17-18H2,1-3H3,(H,34,41)/t19-/m0/s1.

What are the key properties of 5-(2,3-dichlorophenyl)-1-[2-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-3-[(2S)-1-methylsulfonylpropan-2-yl]pyrimidine-2,4-dione?

5-(2,3-dichlorophenyl)-1-[2-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-3-[(2S)-1-methylsulfonylpropan-2-yl]pyrimidine-2,4-dione has a molecular weight of 692.62 g/mol, XLogP of 3.68, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,3-dichlorophenyl)-1-[2-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-3-[(2S)-1-methylsulfonylpropan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 121445951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).