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

C30H30N6O2 — CID 22086979

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

1-(3-amino-1,2-benzoxazol-5-yl)-3-methyl-6-[4-[2-[(propan-2-ylamino)methyl]phenyl]phenyl]-4,5-dihydropyrazolo[5,4-c]pyridin-7-one (PubChem CID 22086979) has the molecular formula C30H30N6O2 and a molecular weight of 506.61 g/mol. Its IUPAC name is 1-(3-amino-1,2-benzoxazol-5-yl)-3-methyl-6-[4-[2-[(propan-2-ylamino)methyl]phenyl]phenyl]-4,5-dihydropyrazolo[5,4-c]pyridin-7-one.

Molecular Properties

• Compound Name: 1-(3-amino-1,2-benzoxazol-5-yl)-3-methyl-6-[4-[2-[(propan-2-ylamino)methyl]phenyl]phenyl]-4,5-dihydropyrazolo[5,4-c]pyridin-7-one
• PubChem CID: 22086979
• Molecular Formula: C30H30N6O2
• Molecular Weight: 506.61 g/mol
• Exact Mass: 506.24
• IUPAC Name: 1-(3-amino-1,2-benzoxazol-5-yl)-3-methyl-6-[4-[2-[(propan-2-ylamino)methyl]phenyl]phenyl]-4,5-dihydropyrazolo[5,4-c]pyridin-7-one
• SMILES: Cc1nn(-c2ccc3onc(N)c3c2)c2c1CCN(c1ccc(-c3ccccc3CNC(C)C)cc1)C2=O
• InChI: InChI=1S/C30H30N6O2/c1-18(2)32-17-21-6-4-5-7-25(21)20-8-10-22(11-9-20)35-15-14-24-19(3)33-36(28(24)30(35)37)23-12-13-27-26(16-23)29(31)34-38-27/h4-13,16,18,32H,14-15,17H2,1-3H3,(H2,31,34)
• InChIKey: FBGKILILEWTYAG-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 102.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.61
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-(3-amino-1,2-benzoxazol-5-yl)-3-methyl-6-[4-[2-[(propan-2-ylamino)methyl]phenyl]phenyl]-4,5-dihydropyrazolo[5,4-c]pyridin-7-one (CID 22086979) is 1-(3-amino-1,2-benzoxazol-5-yl)-3-methyl-6-[4-[2-[(propan-2-ylamino)methyl]phenyl]phenyl]-4,5-dihydropyrazolo[5,4-c]pyridin-7-one.

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

The canonical SMILES for 1-(3-amino-1,2-benzoxazol-5-yl)-3-methyl-6-[4-[2-[(propan-2-ylamino)methyl]phenyl]phenyl]-4,5-dihydropyrazolo[5,4-c]pyridin-7-one is Cc1nn(-c2ccc3onc(N)c3c2)c2c1CCN(c1ccc(-c3ccccc3CNC(C)C)cc1)C2=O.

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

The InChIKey is FBGKILILEWTYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6O2/c1-18(2)32-17-21-6-4-5-7-25(21)20-8-10-22(11-9-20)35-15-14-24-19(3)33-36(28(24)30(35)37)23-12-13-27-26(16-23)29(31)34-38-27/h4-13,16,18,32H,14-15,17H2,1-3H3,(H2,31,34).

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

1-(3-amino-1,2-benzoxazol-5-yl)-3-methyl-6-[4-[2-[(propan-2-ylamino)methyl]phenyl]phenyl]-4,5-dihydropyrazolo[5,4-c]pyridin-7-one has a molecular weight of 506.61 g/mol, XLogP of 5.27, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-amino-1,2-benzoxazol-5-yl)-3-methyl-6-[4-[2-[(propan-2-ylamino)methyl]phenyl]phenyl]-4,5-dihydropyrazolo[5,4-c]pyridin-7-one is sourced from PubChem (CID 22086979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).