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

C31H30N6O2 — CID 22086988

IUPAC1-(3-amino-1,2-benzoxazol-5-yl)-3-methyl-6-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-4,5-dihydropyrazolo[5,4-c]pyridin-7-one
SMILESCc1nn(-c2ccc3onc(N)c3c2)c2c1CCN(c1ccc(-c3ccccc3CN3CCCC3)cc1)C2=O
InChIInChI=1S/C31H30N6O2/c1-20-25-14-17-36(31(38)29(25)37(33-20)24-12-13-28-27(18-24)30(32)34-39-28)23-10-8-21(9-11-23)26-7-3-2-6-22(26)19-35-15-4-5-16-35/h2-3,6-13,18H,4-5,14-17,19H2,1H3,(H2,32,34)
InChIKeyJVDKHRYLSLCTBR-UHFFFAOYSA-N
MW518.62 g/mol
LogP5.37
Rot. Bonds5

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

1-(3-amino-1,2-benzoxazol-5-yl)-3-methyl-6-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-4,5-dihydropyrazolo[5,4-c]pyridin-7-one (PubChem CID 22086988) has the molecular formula C31H30N6O2 and a molecular weight of 518.62 g/mol. Its IUPAC name is 1-(3-amino-1,2-benzoxazol-5-yl)-3-methyl-6-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-4,5-dihydropyrazolo[5,4-c]pyridin-7-one.

Molecular Properties

Compound Name1-(3-amino-1,2-benzoxazol-5-yl)-3-methyl-6-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-4,5-dihydropyrazolo[5,4-c]pyridin-7-one
PubChem CID22086988
Molecular FormulaC31H30N6O2
Molecular Weight518.62 g/mol
Exact Mass518.24
IUPAC Name1-(3-amino-1,2-benzoxazol-5-yl)-3-methyl-6-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-4,5-dihydropyrazolo[5,4-c]pyridin-7-one
SMILESCc1nn(-c2ccc3onc(N)c3c2)c2c1CCN(c1ccc(-c3ccccc3CN3CCCC3)cc1)C2=O
InChIInChI=1S/C31H30N6O2/c1-20-25-14-17-36(31(38)29(25)37(33-20)24-12-13-28-27(18-24)30(32)34-39-28)23-10-8-21(9-11-23)26-7-3-2-6-22(26)19-35-15-4-5-16-35/h2-3,6-13,18H,4-5,14-17,19H2,1H3,(H2,32,34)
InChIKeyJVDKHRYLSLCTBR-UHFFFAOYSA-N
XLogP5.37
TPSA93.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.62
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-(3-amino-1,2-benzoxazol-5-yl)-3-methyl-6-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-4,5-dihydropyrazolo[5,4-c]pyridin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-1,2-benzoxazol-5-yl)-3-methyl-6-[4-[2-(pyrrolidin-1-ylmethyl)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-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-4,5-dihydropyrazolo[5,4-c]pyridin-7-one (CID 22086988) is 1-(3-amino-1,2-benzoxazol-5-yl)-3-methyl-6-[4-[2-(pyrrolidin-1-ylmethyl)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-(pyrrolidin-1-ylmethyl)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-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-4,5-dihydropyrazolo[5,4-c]pyridin-7-one is Cc1nn(-c2ccc3onc(N)c3c2)c2c1CCN(c1ccc(-c3ccccc3CN3CCCC3)cc1)C2=O.
What is the InChIKey of 1-(3-amino-1,2-benzoxazol-5-yl)-3-methyl-6-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-4,5-dihydropyrazolo[5,4-c]pyridin-7-one?
The InChIKey is JVDKHRYLSLCTBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N6O2/c1-20-25-14-17-36(31(38)29(25)37(33-20)24-12-13-28-27(18-24)30(32)34-39-28)23-10-8-21(9-11-23)26-7-3-2-6-22(26)19-35-15-4-5-16-35/h2-3,6-13,18H,4-5,14-17,19H2,1H3,(H2,32,34).
What are the key properties of 1-(3-amino-1,2-benzoxazol-5-yl)-3-methyl-6-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-4,5-dihydropyrazolo[5,4-c]pyridin-7-one?
1-(3-amino-1,2-benzoxazol-5-yl)-3-methyl-6-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-4,5-dihydropyrazolo[5,4-c]pyridin-7-one has a molecular weight of 518.62 g/mol, XLogP of 5.37, 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)-3-methyl-6-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-4,5-dihydropyrazolo[5,4-c]pyridin-7-one is sourced from PubChem (CID 22086988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).