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

C29H28N6O2 — CID 22086973

IUPAC1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-3-methyl-4,5-dihydropyrazolo[5,4-c]pyridin-7-one
SMILESCc1nn(-c2ccc3onc(N)c3c2)c2c1CCN(c1ccc(-c3ccccc3CN(C)C)cc1)C2=O
InChIInChI=1S/C29H28N6O2/c1-18-23-14-15-34(21-10-8-19(9-11-21)24-7-5-4-6-20(24)17-33(2)3)29(36)27(23)35(31-18)22-12-13-26-25(16-22)28(30)32-37-26/h4-13,16H,14-15,17H2,1-3H3,(H2,30,32)
InChIKeyRQRUABSSKUUZEJ-UHFFFAOYSA-N
MW492.58 g/mol
LogP4.84
Rot. Bonds5

About 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[(dimethylamino)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-[(dimethylamino)methyl]phenyl]phenyl]-3-methyl-4,5-dihydropyrazolo[5,4-c]pyridin-7-one (PubChem CID 22086973) has the molecular formula C29H28N6O2 and a molecular weight of 492.58 g/mol. Its IUPAC name is 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-3-methyl-4,5-dihydropyrazolo[5,4-c]pyridin-7-one.

Molecular Properties

Compound Name1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-3-methyl-4,5-dihydropyrazolo[5,4-c]pyridin-7-one
PubChem CID22086973
Molecular FormulaC29H28N6O2
Molecular Weight492.58 g/mol
Exact Mass492.23
IUPAC Name1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-3-methyl-4,5-dihydropyrazolo[5,4-c]pyridin-7-one
SMILESCc1nn(-c2ccc3onc(N)c3c2)c2c1CCN(c1ccc(-c3ccccc3CN(C)C)cc1)C2=O
InChIInChI=1S/C29H28N6O2/c1-18-23-14-15-34(21-10-8-19(9-11-21)24-7-5-4-6-20(24)17-33(2)3)29(36)27(23)35(31-18)22-12-13-26-25(16-22)28(30)32-37-26/h4-13,16H,14-15,17H2,1-3H3,(H2,30,32)
InChIKeyRQRUABSSKUUZEJ-UHFFFAOYSA-N
XLogP4.84
TPSA93.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[(dimethylamino)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-[(dimethylamino)methyl]phenyl]phenyl]-3-methyl-4,5-dihydropyrazolo[5,4-c]pyridin-7-one (CID 22086973) is 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[(dimethylamino)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-[(dimethylamino)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-[(dimethylamino)methyl]phenyl]phenyl]-3-methyl-4,5-dihydropyrazolo[5,4-c]pyridin-7-one is Cc1nn(-c2ccc3onc(N)c3c2)c2c1CCN(c1ccc(-c3ccccc3CN(C)C)cc1)C2=O.
What is the InChIKey of 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-3-methyl-4,5-dihydropyrazolo[5,4-c]pyridin-7-one?
The InChIKey is RQRUABSSKUUZEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N6O2/c1-18-23-14-15-34(21-10-8-19(9-11-21)24-7-5-4-6-20(24)17-33(2)3)29(36)27(23)35(31-18)22-12-13-26-25(16-22)28(30)32-37-26/h4-13,16H,14-15,17H2,1-3H3,(H2,30,32).
What are the key properties of 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[(dimethylamino)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-[(dimethylamino)methyl]phenyl]phenyl]-3-methyl-4,5-dihydropyrazolo[5,4-c]pyridin-7-one has a molecular weight of 492.58 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 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)-6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-3-methyl-4,5-dihydropyrazolo[5,4-c]pyridin-7-one is sourced from PubChem (CID 22086973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).