(3-amino-6-methylsulfonyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-2-yl)-[(4S)-8-methoxy-1,2,3,4-tetrahydroquinolin-4-yl]methanone;bis((3-amino-6-methylsulfonyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-2-yl)-(8-methoxy-1,2,3,4-tetrahydroquinolin-4-yl)methanone)

C54H69N15O12S3 — CID 165105284

About (3-amino-6-methylsulfonyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-2-yl)-[(4S)-8-methoxy-1,2,3,4-tetrahydroquinolin-4-yl]methanone;bis((3-amino-6-methylsulfonyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-2-yl)-(8-methoxy-1,2,3,4-tetrahydroquinolin-4-yl)methanone)

(3-amino-6-methylsulfonyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-2-yl)-[(4S)-8-methoxy-1,2,3,4-tetrahydroquinolin-4-yl]methanone;bis((3-amino-6-methylsulfonyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-2-yl)-(8-methoxy-1,2,3,4-tetrahydroquinolin-4-yl)methanone) (PubChem CID 165105284) has the molecular formula C54H69N15O12S3 and a molecular weight of 1216.44 g/mol. Its IUPAC name is (3-amino-6-methylsulfonyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-2-yl)-[(4S)-8-methoxy-1,2,3,4-tetrahydroquinolin-4-yl]methanone;bis((3-amino-6-methylsulfonyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-2-yl)-(8-methoxy-1,2,3,4-tetrahydroquinolin-4-yl)methanone).

Molecular Properties

• Compound Name: (3-amino-6-methylsulfonyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-2-yl)-[(4S)-8-methoxy-1,2,3,4-tetrahydroquinolin-4-yl]methanone;bis((3-amino-6-methylsulfonyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-2-yl)-(8-methoxy-1,2,3,4-tetrahydroquinolin-4-yl)methanone)
• PubChem CID: 165105284
• Molecular Formula: C54H69N15O12S3
• Molecular Weight: 1216.44 g/mol
• Exact Mass: 1215.44
• IUPAC Name: (3-amino-6-methylsulfonyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-2-yl)-[(4S)-8-methoxy-1,2,3,4-tetrahydroquinolin-4-yl]methanone;bis((3-amino-6-methylsulfonyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-2-yl)-(8-methoxy-1,2,3,4-tetrahydroquinolin-4-yl)methanone)
• SMILES: COc1cccc2c1NCCC2C(=O)n1nc2c(c1N)CCN(S(C)(=O)=O)C2.COc1cccc2c1NCCC2C(=O)n1nc2c(c1N)CCN(S(C)(=O)=O)C2.COc1cccc2c1NCC[C@@H]2C(=O)n1nc2c(c1N)CCN(S(C)(=O)=O)C2
• InChI: InChI=1S/3C18H23N5O4S/c3*1-27-15-5-3-4-11-12(6-8-20-16(11)15)18(24)23-17(19)13-7-9-22(28(2,25)26)10-14(13)21-23/h3*3-5,12,20H,6-10,19H2,1-2H3/t12-;;/m0../s1
• InChIKey: ZADBINCJIXVQPH-LTCKWSDVSA-N
• XLogP: 3.09
• TPSA: 358.65 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 9
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1216.44
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of (3-amino-6-methylsulfonyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-2-yl)-[(4S)-8-methoxy-1,2,3,4-tetrahydroquinolin-4-yl]methanone;bis((3-amino-6-methylsulfonyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-2-yl)-(8-methoxy-1,2,3,4-tetrahydroquinolin-4-yl)methanone)?

The IUPAC name of (3-amino-6-methylsulfonyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-2-yl)-[(4S)-8-methoxy-1,2,3,4-tetrahydroquinolin-4-yl]methanone;bis((3-amino-6-methylsulfonyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-2-yl)-(8-methoxy-1,2,3,4-tetrahydroquinolin-4-yl)methanone) (CID 165105284) is (3-amino-6-methylsulfonyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-2-yl)-[(4S)-8-methoxy-1,2,3,4-tetrahydroquinolin-4-yl]methanone;bis((3-amino-6-methylsulfonyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-2-yl)-(8-methoxy-1,2,3,4-tetrahydroquinolin-4-yl)methanone).

What is the SMILES notation for (3-amino-6-methylsulfonyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-2-yl)-[(4S)-8-methoxy-1,2,3,4-tetrahydroquinolin-4-yl]methanone;bis((3-amino-6-methylsulfonyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-2-yl)-(8-methoxy-1,2,3,4-tetrahydroquinolin-4-yl)methanone)?

The canonical SMILES for (3-amino-6-methylsulfonyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-2-yl)-[(4S)-8-methoxy-1,2,3,4-tetrahydroquinolin-4-yl]methanone;bis((3-amino-6-methylsulfonyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-2-yl)-(8-methoxy-1,2,3,4-tetrahydroquinolin-4-yl)methanone) is COc1cccc2c1NCCC2C(=O)n1nc2c(c1N)CCN(S(C)(=O)=O)C2.COc1cccc2c1NCCC2C(=O)n1nc2c(c1N)CCN(S(C)(=O)=O)C2.COc1cccc2c1NCC[C@@H]2C(=O)n1nc2c(c1N)CCN(S(C)(=O)=O)C2.

What is the InChIKey of (3-amino-6-methylsulfonyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-2-yl)-[(4S)-8-methoxy-1,2,3,4-tetrahydroquinolin-4-yl]methanone;bis((3-amino-6-methylsulfonyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-2-yl)-(8-methoxy-1,2,3,4-tetrahydroquinolin-4-yl)methanone)?

The InChIKey is ZADBINCJIXVQPH-LTCKWSDVSA-N. The full InChI is InChI=1S/3C18H23N5O4S/c3*1-27-15-5-3-4-11-12(6-8-20-16(11)15)18(24)23-17(19)13-7-9-22(28(2,25)26)10-14(13)21-23/h3*3-5,12,20H,6-10,19H2,1-2H3/t12-;;/m0../s1.

What are the key properties of (3-amino-6-methylsulfonyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-2-yl)-[(4S)-8-methoxy-1,2,3,4-tetrahydroquinolin-4-yl]methanone;bis((3-amino-6-methylsulfonyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-2-yl)-(8-methoxy-1,2,3,4-tetrahydroquinolin-4-yl)methanone)?

(3-amino-6-methylsulfonyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-2-yl)-[(4S)-8-methoxy-1,2,3,4-tetrahydroquinolin-4-yl]methanone;bis((3-amino-6-methylsulfonyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-2-yl)-(8-methoxy-1,2,3,4-tetrahydroquinolin-4-yl)methanone) has a molecular weight of 1216.44 g/mol, XLogP of 3.09, 9 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (3-amino-6-methylsulfonyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-2-yl)-[(4S)-8-methoxy-1,2,3,4-tetrahydroquinolin-4-yl]methanone;bis((3-amino-6-methylsulfonyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-2-yl)-(8-methoxy-1,2,3,4-tetrahydroquinolin-4-yl)methanone) is sourced from PubChem (CID 165105284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).