3-[5-(3-aminopropyl)-3-methyl-4-oxo-2H-pyrazolo[4,3-c]quinolin-8-yl]-N,N-dimethylpropanamide;5-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-8-chloro-3-methyl-2H-pyrazolo[4,3-c]quinolin-4-one;methyl 2-amino-4-(8-chloro-3-methyl-4-oxo-2H-pyrazolo[4,3-c]quinolin-5-yl)butanoate

C54H63Cl2N13O6 — CID 157176814

About 3-[5-(3-aminopropyl)-3-methyl-4-oxo-2H-pyrazolo[4,3-c]quinolin-8-yl]-N,N-dimethylpropanamide;5-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-8-chloro-3-methyl-2H-pyrazolo[4,3-c]quinolin-4-one;methyl 2-amino-4-(8-chloro-3-methyl-4-oxo-2H-pyrazolo[4,3-c]quinolin-5-yl)butanoate

3-[5-(3-aminopropyl)-3-methyl-4-oxo-2H-pyrazolo[4,3-c]quinolin-8-yl]-N,N-dimethylpropanamide;5-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-8-chloro-3-methyl-2H-pyrazolo[4,3-c]quinolin-4-one;methyl 2-amino-4-(8-chloro-3-methyl-4-oxo-2H-pyrazolo[4,3-c]quinolin-5-yl)butanoate (PubChem CID 157176814) has the molecular formula C54H63Cl2N13O6 and a molecular weight of 1061.09 g/mol. Its IUPAC name is 3-[5-(3-aminopropyl)-3-methyl-4-oxo-2H-pyrazolo[4,3-c]quinolin-8-yl]-N,N-dimethylpropanamide;5-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-8-chloro-3-methyl-2H-pyrazolo[4,3-c]quinolin-4-one;methyl 2-amino-4-(8-chloro-3-methyl-4-oxo-2H-pyrazolo[4,3-c]quinolin-5-yl)butanoate.

Molecular Properties

• Compound Name: 3-[5-(3-aminopropyl)-3-methyl-4-oxo-2H-pyrazolo[4,3-c]quinolin-8-yl]-N,N-dimethylpropanamide;5-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-8-chloro-3-methyl-2H-pyrazolo[4,3-c]quinolin-4-one;methyl 2-amino-4-(8-chloro-3-methyl-4-oxo-2H-pyrazolo[4,3-c]quinolin-5-yl)butanoate
• PubChem CID: 157176814
• Molecular Formula: C54H63Cl2N13O6
• Molecular Weight: 1061.09 g/mol
• Exact Mass: 1059.44
• IUPAC Name: 3-[5-(3-aminopropyl)-3-methyl-4-oxo-2H-pyrazolo[4,3-c]quinolin-8-yl]-N,N-dimethylpropanamide;5-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-8-chloro-3-methyl-2H-pyrazolo[4,3-c]quinolin-4-one;methyl 2-amino-4-(8-chloro-3-methyl-4-oxo-2H-pyrazolo[4,3-c]quinolin-5-yl)butanoate
• SMILES: COC(=O)C(N)CCn1c(=O)c2c(C)[nH]nc2c2cc(Cl)ccc21.Cc1[nH]nc2c1c(=O)n(CC1CN3CCC1CC3)c1ccc(Cl)cc21.Cc1[nH]nc2c1c(=O)n(CCCN)c1ccc(CCC(=O)N(C)C)cc21
• InChI: InChI=1S/C19H21ClN4O.C19H25N5O2.C16H17ClN4O3/c1-11-17-18(22-21-11)15-8-14(20)2-3-16(15)24(19(17)25)10-13-9-23-6-4-12(13)5-7-23;1-12-17-18(22-21-12)14-11-13(6-8-16(25)23(2)3)5-7-15(14)24(19(17)26)10-4-9-20;1-8-13-14(20-19-8)10-7-9(17)3-4-12(10)21(15(13)22)6-5-11(18)16(23)24-2/h2-3,8,12-13H,4-7,9-10H2,1H3,(H,21,22);5,7,11H,4,6,8-10,20H2,1-3H3,(H,21,22);3-4,7,11H,5-6,18H2,1-2H3,(H,19,20)
• InChIKey: AOCJLAJDSCIKQD-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 253.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1061.09
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-aminopropyl)-3-methyl-4-oxo-2H-pyrazolo[4,3-c]quinolin-8-yl]-N,N-dimethylpropanamide;5-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-8-chloro-3-methyl-2H-pyrazolo[4,3-c]quinolin-4-one;methyl 2-amino-4-(8-chloro-3-methyl-4-oxo-2H-pyrazolo[4,3-c]quinolin-5-yl)butanoate?

The IUPAC name of 3-[5-(3-aminopropyl)-3-methyl-4-oxo-2H-pyrazolo[4,3-c]quinolin-8-yl]-N,N-dimethylpropanamide;5-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-8-chloro-3-methyl-2H-pyrazolo[4,3-c]quinolin-4-one;methyl 2-amino-4-(8-chloro-3-methyl-4-oxo-2H-pyrazolo[4,3-c]quinolin-5-yl)butanoate (CID 157176814) is 3-[5-(3-aminopropyl)-3-methyl-4-oxo-2H-pyrazolo[4,3-c]quinolin-8-yl]-N,N-dimethylpropanamide;5-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-8-chloro-3-methyl-2H-pyrazolo[4,3-c]quinolin-4-one;methyl 2-amino-4-(8-chloro-3-methyl-4-oxo-2H-pyrazolo[4,3-c]quinolin-5-yl)butanoate.

What is the SMILES notation for 3-[5-(3-aminopropyl)-3-methyl-4-oxo-2H-pyrazolo[4,3-c]quinolin-8-yl]-N,N-dimethylpropanamide;5-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-8-chloro-3-methyl-2H-pyrazolo[4,3-c]quinolin-4-one;methyl 2-amino-4-(8-chloro-3-methyl-4-oxo-2H-pyrazolo[4,3-c]quinolin-5-yl)butanoate?

The canonical SMILES for 3-[5-(3-aminopropyl)-3-methyl-4-oxo-2H-pyrazolo[4,3-c]quinolin-8-yl]-N,N-dimethylpropanamide;5-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-8-chloro-3-methyl-2H-pyrazolo[4,3-c]quinolin-4-one;methyl 2-amino-4-(8-chloro-3-methyl-4-oxo-2H-pyrazolo[4,3-c]quinolin-5-yl)butanoate is COC(=O)C(N)CCn1c(=O)c2c(C)[nH]nc2c2cc(Cl)ccc21.Cc1[nH]nc2c1c(=O)n(CC1CN3CCC1CC3)c1ccc(Cl)cc21.Cc1[nH]nc2c1c(=O)n(CCCN)c1ccc(CCC(=O)N(C)C)cc21.

What is the InChIKey of 3-[5-(3-aminopropyl)-3-methyl-4-oxo-2H-pyrazolo[4,3-c]quinolin-8-yl]-N,N-dimethylpropanamide;5-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-8-chloro-3-methyl-2H-pyrazolo[4,3-c]quinolin-4-one;methyl 2-amino-4-(8-chloro-3-methyl-4-oxo-2H-pyrazolo[4,3-c]quinolin-5-yl)butanoate?

The InChIKey is AOCJLAJDSCIKQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O.C19H25N5O2.C16H17ClN4O3/c1-11-17-18(22-21-11)15-8-14(20)2-3-16(15)24(19(17)25)10-13-9-23-6-4-12(13)5-7-23;1-12-17-18(22-21-12)14-11-13(6-8-16(25)23(2)3)5-7-15(14)24(19(17)26)10-4-9-20;1-8-13-14(20-19-8)10-7-9(17)3-4-12(10)21(15(13)22)6-5-11(18)16(23)24-2/h2-3,8,12-13H,4-7,9-10H2,1H3,(H,21,22);5,7,11H,4,6,8-10,20H2,1-3H3,(H,21,22);3-4,7,11H,5-6,18H2,1-2H3,(H,19,20).

What are the key properties of 3-[5-(3-aminopropyl)-3-methyl-4-oxo-2H-pyrazolo[4,3-c]quinolin-8-yl]-N,N-dimethylpropanamide;5-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-8-chloro-3-methyl-2H-pyrazolo[4,3-c]quinolin-4-one;methyl 2-amino-4-(8-chloro-3-methyl-4-oxo-2H-pyrazolo[4,3-c]quinolin-5-yl)butanoate?

3-[5-(3-aminopropyl)-3-methyl-4-oxo-2H-pyrazolo[4,3-c]quinolin-8-yl]-N,N-dimethylpropanamide;5-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-8-chloro-3-methyl-2H-pyrazolo[4,3-c]quinolin-4-one;methyl 2-amino-4-(8-chloro-3-methyl-4-oxo-2H-pyrazolo[4,3-c]quinolin-5-yl)butanoate has a molecular weight of 1061.09 g/mol, XLogP of 6.47, 12 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(3-aminopropyl)-3-methyl-4-oxo-2H-pyrazolo[4,3-c]quinolin-8-yl]-N,N-dimethylpropanamide;5-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-8-chloro-3-methyl-2H-pyrazolo[4,3-c]quinolin-4-one;methyl 2-amino-4-(8-chloro-3-methyl-4-oxo-2H-pyrazolo[4,3-c]quinolin-5-yl)butanoate is sourced from PubChem (CID 157176814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).