7-[4-(azepan-1-ylsulfonyl)anilino]-6-benzyl-7H-pyrrolo[3,4-b]pyridin-5-one

C26H28N4O3S — CID 3239588

IUPAC7-[4-(azepan-1-ylsulfonyl)anilino]-6-benzyl-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESO=C1c2cccnc2C(Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)N1Cc1ccccc1
InChIInChI=1S/C26H28N4O3S/c31-26-23-11-8-16-27-24(23)25(30(26)19-20-9-4-3-5-10-20)28-21-12-14-22(15-13-21)34(32,33)29-17-6-1-2-7-18-29/h3-5,8-16,25,28H,1-2,6-7,17-19H2
InChIKeyBVWYFRVBQUGQAG-UHFFFAOYSA-N
MW476.60 g/mol
LogP4.41
Rot. Bonds6

About 7-[4-(azepan-1-ylsulfonyl)anilino]-6-benzyl-7H-pyrrolo[3,4-b]pyridin-5-one

7-[4-(azepan-1-ylsulfonyl)anilino]-6-benzyl-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 3239588) has the molecular formula C26H28N4O3S and a molecular weight of 476.60 g/mol. Its IUPAC name is 7-[4-(azepan-1-ylsulfonyl)anilino]-6-benzyl-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name7-[4-(azepan-1-ylsulfonyl)anilino]-6-benzyl-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID3239588
Molecular FormulaC26H28N4O3S
Molecular Weight476.60 g/mol
Exact Mass476.19
IUPAC Name7-[4-(azepan-1-ylsulfonyl)anilino]-6-benzyl-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESO=C1c2cccnc2C(Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)N1Cc1ccccc1
InChIInChI=1S/C26H28N4O3S/c31-26-23-11-8-16-27-24(23)25(30(26)19-20-9-4-3-5-10-20)28-21-12-14-22(15-13-21)34(32,33)29-17-6-1-2-7-18-29/h3-5,8-16,25,28H,1-2,6-7,17-19H2
InChIKeyBVWYFRVBQUGQAG-UHFFFAOYSA-N
XLogP4.41
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 7-[4-(azepan-1-ylsulfonyl)anilino]-6-benzyl-7H-pyrrolo[3,4-b]pyridin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[4-(azepan-1-ylsulfonyl)anilino]-6-benzyl-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 7-[4-(azepan-1-ylsulfonyl)anilino]-6-benzyl-7H-pyrrolo[3,4-b]pyridin-5-one (CID 3239588) is 7-[4-(azepan-1-ylsulfonyl)anilino]-6-benzyl-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 7-[4-(azepan-1-ylsulfonyl)anilino]-6-benzyl-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 7-[4-(azepan-1-ylsulfonyl)anilino]-6-benzyl-7H-pyrrolo[3,4-b]pyridin-5-one is O=C1c2cccnc2C(Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)N1Cc1ccccc1.
What is the InChIKey of 7-[4-(azepan-1-ylsulfonyl)anilino]-6-benzyl-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is BVWYFRVBQUGQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3S/c31-26-23-11-8-16-27-24(23)25(30(26)19-20-9-4-3-5-10-20)28-21-12-14-22(15-13-21)34(32,33)29-17-6-1-2-7-18-29/h3-5,8-16,25,28H,1-2,6-7,17-19H2.
What are the key properties of 7-[4-(azepan-1-ylsulfonyl)anilino]-6-benzyl-7H-pyrrolo[3,4-b]pyridin-5-one?
7-[4-(azepan-1-ylsulfonyl)anilino]-6-benzyl-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 476.60 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(azepan-1-ylsulfonyl)anilino]-6-benzyl-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 3239588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).