7-butyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one

C25H24N6O — CID 24828568

IUPAC7-butyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCCCCC1c2ncccc2C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C25H24N6O/c1-2-3-10-22-23-21(9-6-15-26-23)25(32)31(22)16-17-11-13-18(14-12-17)19-7-4-5-8-20(19)24-27-29-30-28-24/h4-9,11-15,22H,2-3,10,16H2,1H3,(H,27,28,29,30)
InChIKeyPNNHQGDWIIUMFS-UHFFFAOYSA-N
MW424.51 g/mol
LogP4.82
Rot. Bonds7

About 7-butyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one

7-butyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 24828568) has the molecular formula C25H24N6O and a molecular weight of 424.51 g/mol. Its IUPAC name is 7-butyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name7-butyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID24828568
Molecular FormulaC25H24N6O
Molecular Weight424.51 g/mol
Exact Mass424.20
IUPAC Name7-butyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCCCCC1c2ncccc2C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C25H24N6O/c1-2-3-10-22-23-21(9-6-15-26-23)25(32)31(22)16-17-11-13-18(14-12-17)19-7-4-5-8-20(19)24-27-29-30-28-24/h4-9,11-15,22H,2-3,10,16H2,1H3,(H,27,28,29,30)
InChIKeyPNNHQGDWIIUMFS-UHFFFAOYSA-N
XLogP4.82
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-butyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 7-butyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one (CID 24828568) is 7-butyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 7-butyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 7-butyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one is CCCCC1c2ncccc2C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 7-butyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is PNNHQGDWIIUMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O/c1-2-3-10-22-23-21(9-6-15-26-23)25(32)31(22)16-17-11-13-18(14-12-17)19-7-4-5-8-20(19)24-27-29-30-28-24/h4-9,11-15,22H,2-3,10,16H2,1H3,(H,27,28,29,30).
What are the key properties of 7-butyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
7-butyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 424.51 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 24828568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).