6-[4-[1-(cyclopentylamino)-2-methylpropan-2-yl]phenyl]-1-(4-methoxyphenyl)-3-(nitrosomethyl)-4,5-dihydropyrazolo[3,4-c]pyridin-7-one

C29H35N5O3 — CID 142832836

About 6-[4-[1-(cyclopentylamino)-2-methylpropan-2-yl]phenyl]-1-(4-methoxyphenyl)-3-(nitrosomethyl)-4,5-dihydropyrazolo[3,4-c]pyridin-7-one

6-[4-[1-(cyclopentylamino)-2-methylpropan-2-yl]phenyl]-1-(4-methoxyphenyl)-3-(nitrosomethyl)-4,5-dihydropyrazolo[3,4-c]pyridin-7-one (PubChem CID 142832836) has the molecular formula C29H35N5O3 and a molecular weight of 501.63 g/mol. Its IUPAC name is 6-[4-[1-(cyclopentylamino)-2-methylpropan-2-yl]phenyl]-1-(4-methoxyphenyl)-3-(nitrosomethyl)-4,5-dihydropyrazolo[3,4-c]pyridin-7-one.

Molecular Properties

• Compound Name: 6-[4-[1-(cyclopentylamino)-2-methylpropan-2-yl]phenyl]-1-(4-methoxyphenyl)-3-(nitrosomethyl)-4,5-dihydropyrazolo[3,4-c]pyridin-7-one
• PubChem CID: 142832836
• Molecular Formula: C29H35N5O3
• Molecular Weight: 501.63 g/mol
• Exact Mass: 501.27
• IUPAC Name: 6-[4-[1-(cyclopentylamino)-2-methylpropan-2-yl]phenyl]-1-(4-methoxyphenyl)-3-(nitrosomethyl)-4,5-dihydropyrazolo[3,4-c]pyridin-7-one
• SMILES: COc1ccc(-n2nc(CN=O)c3c2C(=O)N(c2ccc(C(C)(C)CNC4CCCC4)cc2)CC3)cc1
• InChI: InChI=1S/C29H35N5O3/c1-29(2,19-30-21-6-4-5-7-21)20-8-10-22(11-9-20)33-17-16-25-26(18-31-36)32-34(27(25)28(33)35)23-12-14-24(37-3)15-13-23/h8-15,21,30H,4-7,16-19H2,1-3H3
• InChIKey: CUQBBTIBCPLNOK-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 88.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.63
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[4-[1-(cyclopentylamino)-2-methylpropan-2-yl]phenyl]-1-(4-methoxyphenyl)-3-(nitrosomethyl)-4,5-dihydropyrazolo[3,4-c]pyridin-7-one?

The IUPAC name of 6-[4-[1-(cyclopentylamino)-2-methylpropan-2-yl]phenyl]-1-(4-methoxyphenyl)-3-(nitrosomethyl)-4,5-dihydropyrazolo[3,4-c]pyridin-7-one (CID 142832836) is 6-[4-[1-(cyclopentylamino)-2-methylpropan-2-yl]phenyl]-1-(4-methoxyphenyl)-3-(nitrosomethyl)-4,5-dihydropyrazolo[3,4-c]pyridin-7-one.

What is the SMILES notation for 6-[4-[1-(cyclopentylamino)-2-methylpropan-2-yl]phenyl]-1-(4-methoxyphenyl)-3-(nitrosomethyl)-4,5-dihydropyrazolo[3,4-c]pyridin-7-one?

The canonical SMILES for 6-[4-[1-(cyclopentylamino)-2-methylpropan-2-yl]phenyl]-1-(4-methoxyphenyl)-3-(nitrosomethyl)-4,5-dihydropyrazolo[3,4-c]pyridin-7-one is COc1ccc(-n2nc(CN=O)c3c2C(=O)N(c2ccc(C(C)(C)CNC4CCCC4)cc2)CC3)cc1.

What is the InChIKey of 6-[4-[1-(cyclopentylamino)-2-methylpropan-2-yl]phenyl]-1-(4-methoxyphenyl)-3-(nitrosomethyl)-4,5-dihydropyrazolo[3,4-c]pyridin-7-one?

The InChIKey is CUQBBTIBCPLNOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O3/c1-29(2,19-30-21-6-4-5-7-21)20-8-10-22(11-9-20)33-17-16-25-26(18-31-36)32-34(27(25)28(33)35)23-12-14-24(37-3)15-13-23/h8-15,21,30H,4-7,16-19H2,1-3H3.

What are the key properties of 6-[4-[1-(cyclopentylamino)-2-methylpropan-2-yl]phenyl]-1-(4-methoxyphenyl)-3-(nitrosomethyl)-4,5-dihydropyrazolo[3,4-c]pyridin-7-one?

6-[4-[1-(cyclopentylamino)-2-methylpropan-2-yl]phenyl]-1-(4-methoxyphenyl)-3-(nitrosomethyl)-4,5-dihydropyrazolo[3,4-c]pyridin-7-one has a molecular weight of 501.63 g/mol, XLogP of 5.16, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[1-(cyclopentylamino)-2-methylpropan-2-yl]phenyl]-1-(4-methoxyphenyl)-3-(nitrosomethyl)-4,5-dihydropyrazolo[3,4-c]pyridin-7-one is sourced from PubChem (CID 142832836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).