1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]phenyl]-3-methyl-4,5-dihydropyrazolo[5,4-c]pyridin-7-one

C31H30N6O3 — CID 59058810

About 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]phenyl]-3-methyl-4,5-dihydropyrazolo[5,4-c]pyridin-7-one

1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]phenyl]-3-methyl-4,5-dihydropyrazolo[5,4-c]pyridin-7-one (PubChem CID 59058810) has the molecular formula C31H30N6O3 and a molecular weight of 534.62 g/mol. Its IUPAC name is 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]phenyl]-3-methyl-4,5-dihydropyrazolo[5,4-c]pyridin-7-one.

Molecular Properties

• Compound Name: 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]phenyl]-3-methyl-4,5-dihydropyrazolo[5,4-c]pyridin-7-one
• PubChem CID: 59058810
• Molecular Formula: C31H30N6O3
• Molecular Weight: 534.62 g/mol
• Exact Mass: 534.24
• IUPAC Name: 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]phenyl]-3-methyl-4,5-dihydropyrazolo[5,4-c]pyridin-7-one
• SMILES: Cc1nn(-c2ccc3onc(N)c3c2)c2c1CCN(c1ccc(-c3ccccc3CN3CC[C@H](O)C3)cc1)C2=O
• InChI: InChI=1S/C31H30N6O3/c1-19-25-13-15-36(31(39)29(25)37(33-19)23-10-11-28-27(16-23)30(32)34-40-28)22-8-6-20(7-9-22)26-5-3-2-4-21(26)17-35-14-12-24(38)18-35/h2-11,16,24,38H,12-15,17-18H2,1H3,(H2,32,34)/t24-/m0/s1
• InChIKey: BGSMHNHLTFKRFT-DEOSSOPVSA-N
• XLogP: 4.34
• TPSA: 113.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.62
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]phenyl]-3-methyl-4,5-dihydropyrazolo[5,4-c]pyridin-7-one?

The IUPAC name of 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]phenyl]-3-methyl-4,5-dihydropyrazolo[5,4-c]pyridin-7-one (CID 59058810) is 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]phenyl]-3-methyl-4,5-dihydropyrazolo[5,4-c]pyridin-7-one.

What is the SMILES notation for 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]phenyl]-3-methyl-4,5-dihydropyrazolo[5,4-c]pyridin-7-one?

The canonical SMILES for 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]phenyl]-3-methyl-4,5-dihydropyrazolo[5,4-c]pyridin-7-one is Cc1nn(-c2ccc3onc(N)c3c2)c2c1CCN(c1ccc(-c3ccccc3CN3CC[C@H](O)C3)cc1)C2=O.

What is the InChIKey of 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]phenyl]-3-methyl-4,5-dihydropyrazolo[5,4-c]pyridin-7-one?

The InChIKey is BGSMHNHLTFKRFT-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H30N6O3/c1-19-25-13-15-36(31(39)29(25)37(33-19)23-10-11-28-27(16-23)30(32)34-40-28)22-8-6-20(7-9-22)26-5-3-2-4-21(26)17-35-14-12-24(38)18-35/h2-11,16,24,38H,12-15,17-18H2,1H3,(H2,32,34)/t24-/m0/s1.

What are the key properties of 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]phenyl]-3-methyl-4,5-dihydropyrazolo[5,4-c]pyridin-7-one?

1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]phenyl]-3-methyl-4,5-dihydropyrazolo[5,4-c]pyridin-7-one has a molecular weight of 534.62 g/mol, XLogP of 4.34, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]phenyl]-3-methyl-4,5-dihydropyrazolo[5,4-c]pyridin-7-one is sourced from PubChem (CID 59058810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).