1-benzyl-7-(2-ethyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-2,2-dimethyl-3H-quinazolin-4-one

C26H26N4O — CID 118409648

IUPAC1-benzyl-7-(2-ethyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-2,2-dimethyl-3H-quinazolin-4-one
SMILESCCc1[nH]c2ncccc2c1-c1ccc2c(c1)N(Cc1ccccc1)C(C)(C)NC2=O
InChIInChI=1S/C26H26N4O/c1-4-21-23(20-11-8-14-27-24(20)28-21)18-12-13-19-22(15-18)30(26(2,3)29-25(19)31)16-17-9-6-5-7-10-17/h5-15H,4,16H2,1-3H3,(H,27,28)(H,29,31)
InChIKeySHASAGBQBMVQIT-UHFFFAOYSA-N
MW410.52 g/mol
LogP5.28
Rot. Bonds4

About 1-benzyl-7-(2-ethyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-2,2-dimethyl-3H-quinazolin-4-one

1-benzyl-7-(2-ethyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-2,2-dimethyl-3H-quinazolin-4-one (PubChem CID 118409648) has the molecular formula C26H26N4O and a molecular weight of 410.52 g/mol. Its IUPAC name is 1-benzyl-7-(2-ethyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-2,2-dimethyl-3H-quinazolin-4-one.

Molecular Properties

Compound Name1-benzyl-7-(2-ethyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-2,2-dimethyl-3H-quinazolin-4-one
PubChem CID118409648
Molecular FormulaC26H26N4O
Molecular Weight410.52 g/mol
Exact Mass410.21
IUPAC Name1-benzyl-7-(2-ethyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-2,2-dimethyl-3H-quinazolin-4-one
SMILESCCc1[nH]c2ncccc2c1-c1ccc2c(c1)N(Cc1ccccc1)C(C)(C)NC2=O
InChIInChI=1S/C26H26N4O/c1-4-21-23(20-11-8-14-27-24(20)28-21)18-12-13-19-22(15-18)30(26(2,3)29-25(19)31)16-17-9-6-5-7-10-17/h5-15H,4,16H2,1-3H3,(H,27,28)(H,29,31)
InChIKeySHASAGBQBMVQIT-UHFFFAOYSA-N
XLogP5.28
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.52
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-7-(2-ethyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-2,2-dimethyl-3H-quinazolin-4-one?
The IUPAC name of 1-benzyl-7-(2-ethyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-2,2-dimethyl-3H-quinazolin-4-one (CID 118409648) is 1-benzyl-7-(2-ethyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-2,2-dimethyl-3H-quinazolin-4-one.
What is the SMILES notation for 1-benzyl-7-(2-ethyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-2,2-dimethyl-3H-quinazolin-4-one?
The canonical SMILES for 1-benzyl-7-(2-ethyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-2,2-dimethyl-3H-quinazolin-4-one is CCc1[nH]c2ncccc2c1-c1ccc2c(c1)N(Cc1ccccc1)C(C)(C)NC2=O.
What is the InChIKey of 1-benzyl-7-(2-ethyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-2,2-dimethyl-3H-quinazolin-4-one?
The InChIKey is SHASAGBQBMVQIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O/c1-4-21-23(20-11-8-14-27-24(20)28-21)18-12-13-19-22(15-18)30(26(2,3)29-25(19)31)16-17-9-6-5-7-10-17/h5-15H,4,16H2,1-3H3,(H,27,28)(H,29,31).
What are the key properties of 1-benzyl-7-(2-ethyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-2,2-dimethyl-3H-quinazolin-4-one?
1-benzyl-7-(2-ethyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-2,2-dimethyl-3H-quinazolin-4-one has a molecular weight of 410.52 g/mol, XLogP of 5.28, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-7-(2-ethyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-2,2-dimethyl-3H-quinazolin-4-one is sourced from PubChem (CID 118409648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).