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1-N-methyl-1-N-(2-piperidin-1-ylethyl)-6-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinoline-1,6-diamine

C24H28N6 — CID 158904621

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-N-methyl-1-N-(2-piperidin-1-ylethyl)-6-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinoline-1,6-diamine
SMILESCN(CCN1CCCCC1)c1nccc2cc(NC3=NCc4cccnc43)ccc12
InChIInChI=1S/C24H28N6/c1-29(14-15-30-12-3-2-4-13-30)24-21-8-7-20(16-18(21)9-11-26-24)28-23-22-19(17-27-23)6-5-10-25-22/h5-11,16H,2-4,12-15,17H2,1H3,(H,27,28)
InChIKeyNKDFRLIEBWUQRD-UHFFFAOYSA-N
MW400.53 g/mol
LogP3.92
Rot. Bonds5

About 1-N-methyl-1-N-(2-piperidin-1-ylethyl)-6-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinoline-1,6-diamine

1-N-methyl-1-N-(2-piperidin-1-ylethyl)-6-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinoline-1,6-diamine (PubChem CID 158904621) has the molecular formula C24H28N6 and a molecular weight of 400.53 g/mol. Its IUPAC name is 1-N-methyl-1-N-(2-piperidin-1-ylethyl)-6-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinoline-1,6-diamine.

Molecular Properties

Compound Name1-N-methyl-1-N-(2-piperidin-1-ylethyl)-6-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinoline-1,6-diamine
PubChem CID158904621
Molecular FormulaC24H28N6
Molecular Weight400.53 g/mol
Exact Mass400.24
IUPAC Name1-N-methyl-1-N-(2-piperidin-1-ylethyl)-6-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinoline-1,6-diamine
SMILESCN(CCN1CCCCC1)c1nccc2cc(NC3=NCc4cccnc43)ccc12
InChIInChI=1S/C24H28N6/c1-29(14-15-30-12-3-2-4-13-30)24-21-8-7-20(16-18(21)9-11-26-24)28-23-22-19(17-27-23)6-5-10-25-22/h5-11,16H,2-4,12-15,17H2,1H3,(H,27,28)
InChIKeyNKDFRLIEBWUQRD-UHFFFAOYSA-N
XLogP3.92
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-N-methyl-1-N-(2-piperidin-1-ylethyl)-6-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinoline-1,6-diamine?
The IUPAC name of 1-N-methyl-1-N-(2-piperidin-1-ylethyl)-6-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinoline-1,6-diamine (CID 158904621) is 1-N-methyl-1-N-(2-piperidin-1-ylethyl)-6-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinoline-1,6-diamine.
What is the SMILES notation for 1-N-methyl-1-N-(2-piperidin-1-ylethyl)-6-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinoline-1,6-diamine?
The canonical SMILES for 1-N-methyl-1-N-(2-piperidin-1-ylethyl)-6-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinoline-1,6-diamine is CN(CCN1CCCCC1)c1nccc2cc(NC3=NCc4cccnc43)ccc12.
What is the InChIKey of 1-N-methyl-1-N-(2-piperidin-1-ylethyl)-6-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinoline-1,6-diamine?
The InChIKey is NKDFRLIEBWUQRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6/c1-29(14-15-30-12-3-2-4-13-30)24-21-8-7-20(16-18(21)9-11-26-24)28-23-22-19(17-27-23)6-5-10-25-22/h5-11,16H,2-4,12-15,17H2,1H3,(H,27,28).
What are the key properties of 1-N-methyl-1-N-(2-piperidin-1-ylethyl)-6-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinoline-1,6-diamine?
1-N-methyl-1-N-(2-piperidin-1-ylethyl)-6-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinoline-1,6-diamine has a molecular weight of 400.53 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-methyl-1-N-(2-piperidin-1-ylethyl)-6-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinoline-1,6-diamine is sourced from PubChem (CID 158904621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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