3-[(3S)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-2,7-dimethyl-5-[(1R)-1-[(6-methyl-2-methylsulfonyl-3-pyridinyl)amino]ethyl]isoquinolin-1-one

C29H37N5O4S — CID 176707348

About 3-[(3S)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-2,7-dimethyl-5-[(1R)-1-[(6-methyl-2-methylsulfonyl-3-pyridinyl)amino]ethyl]isoquinolin-1-one

3-[(3S)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-2,7-dimethyl-5-[(1R)-1-[(6-methyl-2-methylsulfonyl-3-pyridinyl)amino]ethyl]isoquinolin-1-one (PubChem CID 176707348) has the molecular formula C29H37N5O4S and a molecular weight of 551.71 g/mol. Its IUPAC name is 3-[(3S)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-2,7-dimethyl-5-[(1R)-1-[(6-methyl-2-methylsulfonyl-3-pyridinyl)amino]ethyl]isoquinolin-1-one.

Molecular Properties

• Compound Name: 3-[(3S)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-2,7-dimethyl-5-[(1R)-1-[(6-methyl-2-methylsulfonyl-3-pyridinyl)amino]ethyl]isoquinolin-1-one
• PubChem CID: 176707348
• Molecular Formula: C29H37N5O4S
• Molecular Weight: 551.71 g/mol
• Exact Mass: 551.26
• IUPAC Name: 3-[(3S)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-2,7-dimethyl-5-[(1R)-1-[(6-methyl-2-methylsulfonyl-3-pyridinyl)amino]ethyl]isoquinolin-1-one
• SMILES: Cc1cc([C@@H](C)Nc2ccc(C)nc2S(C)(=O)=O)c2cc(N3CCN(C(=O)C4CC4)[C@@H](C)C3)n(C)c(=O)c2c1
• InChI: InChI=1S/C29H37N5O4S/c1-17-13-22(20(4)31-25-10-7-18(2)30-27(25)39(6,37)38)23-15-26(32(5)29(36)24(23)14-17)33-11-12-34(19(3)16-33)28(35)21-8-9-21/h7,10,13-15,19-21,31H,8-9,11-12,16H2,1-6H3/t19-,20+/m0/s1
• InChIKey: DOMGLNFPRLDSOL-VQTJNVASSA-N
• XLogP: 3.57
• TPSA: 104.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.71
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-2,7-dimethyl-5-[(1R)-1-[(6-methyl-2-methylsulfonyl-3-pyridinyl)amino]ethyl]isoquinolin-1-one?

The IUPAC name of 3-[(3S)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-2,7-dimethyl-5-[(1R)-1-[(6-methyl-2-methylsulfonyl-3-pyridinyl)amino]ethyl]isoquinolin-1-one (CID 176707348) is 3-[(3S)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-2,7-dimethyl-5-[(1R)-1-[(6-methyl-2-methylsulfonyl-3-pyridinyl)amino]ethyl]isoquinolin-1-one.

What is the SMILES notation for 3-[(3S)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-2,7-dimethyl-5-[(1R)-1-[(6-methyl-2-methylsulfonyl-3-pyridinyl)amino]ethyl]isoquinolin-1-one?

The canonical SMILES for 3-[(3S)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-2,7-dimethyl-5-[(1R)-1-[(6-methyl-2-methylsulfonyl-3-pyridinyl)amino]ethyl]isoquinolin-1-one is Cc1cc([C@@H](C)Nc2ccc(C)nc2S(C)(=O)=O)c2cc(N3CCN(C(=O)C4CC4)[C@@H](C)C3)n(C)c(=O)c2c1.

What is the InChIKey of 3-[(3S)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-2,7-dimethyl-5-[(1R)-1-[(6-methyl-2-methylsulfonyl-3-pyridinyl)amino]ethyl]isoquinolin-1-one?

The InChIKey is DOMGLNFPRLDSOL-VQTJNVASSA-N. The full InChI is InChI=1S/C29H37N5O4S/c1-17-13-22(20(4)31-25-10-7-18(2)30-27(25)39(6,37)38)23-15-26(32(5)29(36)24(23)14-17)33-11-12-34(19(3)16-33)28(35)21-8-9-21/h7,10,13-15,19-21,31H,8-9,11-12,16H2,1-6H3/t19-,20+/m0/s1.

What are the key properties of 3-[(3S)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-2,7-dimethyl-5-[(1R)-1-[(6-methyl-2-methylsulfonyl-3-pyridinyl)amino]ethyl]isoquinolin-1-one?

3-[(3S)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-2,7-dimethyl-5-[(1R)-1-[(6-methyl-2-methylsulfonyl-3-pyridinyl)amino]ethyl]isoquinolin-1-one has a molecular weight of 551.71 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-2,7-dimethyl-5-[(1R)-1-[(6-methyl-2-methylsulfonyl-3-pyridinyl)amino]ethyl]isoquinolin-1-one is sourced from PubChem (CID 176707348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).