1-(7-benzyl-2,5-dimethylpyrrolo[3,2-d]pyrimidin-4-yl)-6-methoxy-3,4-dihydro-2H-quinoline

C25H26N4O — CID 118416727

IUPAC1-(7-benzyl-2,5-dimethylpyrrolo[3,2-d]pyrimidin-4-yl)-6-methoxy-3,4-dihydro-2H-quinoline
SMILESCOc1ccc2c(c1)CCCN2c1nc(C)nc2c(Cc3ccccc3)cn(C)c12
InChIInChI=1S/C25H26N4O/c1-17-26-23-20(14-18-8-5-4-6-9-18)16-28(2)24(23)25(27-17)29-13-7-10-19-15-21(30-3)11-12-22(19)29/h4-6,8-9,11-12,15-16H,7,10,13-14H2,1-3H3
InChIKeyJXMVENNOZUEFQY-UHFFFAOYSA-N
MW398.51 g/mol
LogP4.96
Rot. Bonds4

About 1-(7-benzyl-2,5-dimethylpyrrolo[3,2-d]pyrimidin-4-yl)-6-methoxy-3,4-dihydro-2H-quinoline

1-(7-benzyl-2,5-dimethylpyrrolo[3,2-d]pyrimidin-4-yl)-6-methoxy-3,4-dihydro-2H-quinoline (PubChem CID 118416727) has the molecular formula C25H26N4O and a molecular weight of 398.51 g/mol. Its IUPAC name is 1-(7-benzyl-2,5-dimethylpyrrolo[3,2-d]pyrimidin-4-yl)-6-methoxy-3,4-dihydro-2H-quinoline.

Molecular Properties

Compound Name1-(7-benzyl-2,5-dimethylpyrrolo[3,2-d]pyrimidin-4-yl)-6-methoxy-3,4-dihydro-2H-quinoline
PubChem CID118416727
Molecular FormulaC25H26N4O
Molecular Weight398.51 g/mol
Exact Mass398.21
IUPAC Name1-(7-benzyl-2,5-dimethylpyrrolo[3,2-d]pyrimidin-4-yl)-6-methoxy-3,4-dihydro-2H-quinoline
SMILESCOc1ccc2c(c1)CCCN2c1nc(C)nc2c(Cc3ccccc3)cn(C)c12
InChIInChI=1S/C25H26N4O/c1-17-26-23-20(14-18-8-5-4-6-9-18)16-28(2)24(23)25(27-17)29-13-7-10-19-15-21(30-3)11-12-22(19)29/h4-6,8-9,11-12,15-16H,7,10,13-14H2,1-3H3
InChIKeyJXMVENNOZUEFQY-UHFFFAOYSA-N
XLogP4.96
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(7-benzyl-2,5-dimethylpyrrolo[3,2-d]pyrimidin-4-yl)-6-methoxy-3,4-dihydro-2H-quinoline?
The IUPAC name of 1-(7-benzyl-2,5-dimethylpyrrolo[3,2-d]pyrimidin-4-yl)-6-methoxy-3,4-dihydro-2H-quinoline (CID 118416727) is 1-(7-benzyl-2,5-dimethylpyrrolo[3,2-d]pyrimidin-4-yl)-6-methoxy-3,4-dihydro-2H-quinoline.
What is the SMILES notation for 1-(7-benzyl-2,5-dimethylpyrrolo[3,2-d]pyrimidin-4-yl)-6-methoxy-3,4-dihydro-2H-quinoline?
The canonical SMILES for 1-(7-benzyl-2,5-dimethylpyrrolo[3,2-d]pyrimidin-4-yl)-6-methoxy-3,4-dihydro-2H-quinoline is COc1ccc2c(c1)CCCN2c1nc(C)nc2c(Cc3ccccc3)cn(C)c12.
What is the InChIKey of 1-(7-benzyl-2,5-dimethylpyrrolo[3,2-d]pyrimidin-4-yl)-6-methoxy-3,4-dihydro-2H-quinoline?
The InChIKey is JXMVENNOZUEFQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O/c1-17-26-23-20(14-18-8-5-4-6-9-18)16-28(2)24(23)25(27-17)29-13-7-10-19-15-21(30-3)11-12-22(19)29/h4-6,8-9,11-12,15-16H,7,10,13-14H2,1-3H3.
What are the key properties of 1-(7-benzyl-2,5-dimethylpyrrolo[3,2-d]pyrimidin-4-yl)-6-methoxy-3,4-dihydro-2H-quinoline?
1-(7-benzyl-2,5-dimethylpyrrolo[3,2-d]pyrimidin-4-yl)-6-methoxy-3,4-dihydro-2H-quinoline has a molecular weight of 398.51 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-benzyl-2,5-dimethylpyrrolo[3,2-d]pyrimidin-4-yl)-6-methoxy-3,4-dihydro-2H-quinoline is sourced from PubChem (CID 118416727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).