6-[(4-aminopiperidin-1-yl)methyl]-4-(1-benzofuran-2-yl)isoquinoline-8-carbonitrile

C24H22N4O — CID 122457496

IUPAC6-[(4-aminopiperidin-1-yl)methyl]-4-(1-benzofuran-2-yl)isoquinoline-8-carbonitrile
SMILESN#Cc1cc(CN2CCC(N)CC2)cc2c(-c3cc4ccccc4o3)cncc12
InChIInChI=1S/C24H22N4O/c25-12-18-9-16(15-28-7-5-19(26)6-8-28)10-20-21(18)13-27-14-22(20)24-11-17-3-1-2-4-23(17)29-24/h1-4,9-11,13-14,19H,5-8,15,26H2
InChIKeyIKPYNOJGVROHPI-UHFFFAOYSA-N
MW382.47 g/mol
LogP4.44
Rot. Bonds3

About 6-[(4-aminopiperidin-1-yl)methyl]-4-(1-benzofuran-2-yl)isoquinoline-8-carbonitrile

6-[(4-aminopiperidin-1-yl)methyl]-4-(1-benzofuran-2-yl)isoquinoline-8-carbonitrile (PubChem CID 122457496) has the molecular formula C24H22N4O and a molecular weight of 382.47 g/mol. Its IUPAC name is 6-[(4-aminopiperidin-1-yl)methyl]-4-(1-benzofuran-2-yl)isoquinoline-8-carbonitrile.

Molecular Properties

Compound Name6-[(4-aminopiperidin-1-yl)methyl]-4-(1-benzofuran-2-yl)isoquinoline-8-carbonitrile
PubChem CID122457496
Molecular FormulaC24H22N4O
Molecular Weight382.47 g/mol
Exact Mass382.18
IUPAC Name6-[(4-aminopiperidin-1-yl)methyl]-4-(1-benzofuran-2-yl)isoquinoline-8-carbonitrile
SMILESN#Cc1cc(CN2CCC(N)CC2)cc2c(-c3cc4ccccc4o3)cncc12
InChIInChI=1S/C24H22N4O/c25-12-18-9-16(15-28-7-5-19(26)6-8-28)10-20-21(18)13-27-14-22(20)24-11-17-3-1-2-4-23(17)29-24/h1-4,9-11,13-14,19H,5-8,15,26H2
InChIKeyIKPYNOJGVROHPI-UHFFFAOYSA-N
XLogP4.44
TPSA79.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.47
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-aminopiperidin-1-yl)methyl]-4-(1-benzofuran-2-yl)isoquinoline-8-carbonitrile?
The IUPAC name of 6-[(4-aminopiperidin-1-yl)methyl]-4-(1-benzofuran-2-yl)isoquinoline-8-carbonitrile (CID 122457496) is 6-[(4-aminopiperidin-1-yl)methyl]-4-(1-benzofuran-2-yl)isoquinoline-8-carbonitrile.
What is the SMILES notation for 6-[(4-aminopiperidin-1-yl)methyl]-4-(1-benzofuran-2-yl)isoquinoline-8-carbonitrile?
The canonical SMILES for 6-[(4-aminopiperidin-1-yl)methyl]-4-(1-benzofuran-2-yl)isoquinoline-8-carbonitrile is N#Cc1cc(CN2CCC(N)CC2)cc2c(-c3cc4ccccc4o3)cncc12.
What is the InChIKey of 6-[(4-aminopiperidin-1-yl)methyl]-4-(1-benzofuran-2-yl)isoquinoline-8-carbonitrile?
The InChIKey is IKPYNOJGVROHPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O/c25-12-18-9-16(15-28-7-5-19(26)6-8-28)10-20-21(18)13-27-14-22(20)24-11-17-3-1-2-4-23(17)29-24/h1-4,9-11,13-14,19H,5-8,15,26H2.
What are the key properties of 6-[(4-aminopiperidin-1-yl)methyl]-4-(1-benzofuran-2-yl)isoquinoline-8-carbonitrile?
6-[(4-aminopiperidin-1-yl)methyl]-4-(1-benzofuran-2-yl)isoquinoline-8-carbonitrile has a molecular weight of 382.47 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-aminopiperidin-1-yl)methyl]-4-(1-benzofuran-2-yl)isoquinoline-8-carbonitrile is sourced from PubChem (CID 122457496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).