2-methyl-2-[4-[8-[3-[4-(2-oxopropyl)anilino]phenyl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile

C35H29N5O — CID 58412351

About 2-methyl-2-[4-[8-[3-[4-(2-oxopropyl)anilino]phenyl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile

2-methyl-2-[4-[8-[3-[4-(2-oxopropyl)anilino]phenyl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile (PubChem CID 58412351) has the molecular formula C35H29N5O and a molecular weight of 535.65 g/mol. Its IUPAC name is 2-methyl-2-[4-[8-[3-[4-(2-oxopropyl)anilino]phenyl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile.

Molecular Properties

• Compound Name: 2-methyl-2-[4-[8-[3-[4-(2-oxopropyl)anilino]phenyl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile
• PubChem CID: 58412351
• Molecular Formula: C35H29N5O
• Molecular Weight: 535.65 g/mol
• Exact Mass: 535.24
• IUPAC Name: 2-methyl-2-[4-[8-[3-[4-(2-oxopropyl)anilino]phenyl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile
• SMILES: CC(=O)Cc1ccc(Nc2cccc(-c3ccc4ncc5[nH]nc(-c6ccc(C(C)(C)C#N)cc6)c5c4c3)c2)cc1
• InChI: InChI=1S/C35H29N5O/c1-22(41)17-23-7-14-28(15-8-23)38-29-6-4-5-25(18-29)26-11-16-31-30(19-26)33-32(20-37-31)39-40-34(33)24-9-12-27(13-10-24)35(2,3)21-36/h4-16,18-20,38H,17H2,1-3H3,(H,39,40)
• InChIKey: YGBXXXSVSAGHQE-UHFFFAOYSA-N
• XLogP: 8.12
• TPSA: 94.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.65
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[8-[3-[4-(2-oxopropyl)anilino]phenyl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile?

The IUPAC name of 2-methyl-2-[4-[8-[3-[4-(2-oxopropyl)anilino]phenyl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile (CID 58412351) is 2-methyl-2-[4-[8-[3-[4-(2-oxopropyl)anilino]phenyl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile.

What is the SMILES notation for 2-methyl-2-[4-[8-[3-[4-(2-oxopropyl)anilino]phenyl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile?

The canonical SMILES for 2-methyl-2-[4-[8-[3-[4-(2-oxopropyl)anilino]phenyl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile is CC(=O)Cc1ccc(Nc2cccc(-c3ccc4ncc5[nH]nc(-c6ccc(C(C)(C)C#N)cc6)c5c4c3)c2)cc1.

What is the InChIKey of 2-methyl-2-[4-[8-[3-[4-(2-oxopropyl)anilino]phenyl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile?

The InChIKey is YGBXXXSVSAGHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29N5O/c1-22(41)17-23-7-14-28(15-8-23)38-29-6-4-5-25(18-29)26-11-16-31-30(19-26)33-32(20-37-31)39-40-34(33)24-9-12-27(13-10-24)35(2,3)21-36/h4-16,18-20,38H,17H2,1-3H3,(H,39,40).

What are the key properties of 2-methyl-2-[4-[8-[3-[4-(2-oxopropyl)anilino]phenyl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile?

2-methyl-2-[4-[8-[3-[4-(2-oxopropyl)anilino]phenyl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile has a molecular weight of 535.65 g/mol, XLogP of 8.12, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-2-[4-[8-[3-[4-(2-oxopropyl)anilino]phenyl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile is sourced from PubChem (CID 58412351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).