2-(1-benzhydrylpiperidin-4-yl)-3,4-dihydro-1H-isoquinoline-6-carbonitrile

C28H29N3 — CID 164880581

IUPAC2-(1-benzhydrylpiperidin-4-yl)-3,4-dihydro-1H-isoquinoline-6-carbonitrile
SMILESN#Cc1ccc2c(c1)CCN(C1CCN(C(c3ccccc3)c3ccccc3)CC1)C2
InChIInChI=1S/C28H29N3/c29-20-22-11-12-26-21-31(16-13-25(26)19-22)27-14-17-30(18-15-27)28(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-12,19,27-28H,13-18,21H2
InChIKeyUSOBOQKBSXAFHD-UHFFFAOYSA-N
MW407.56 g/mol
LogP5.17
Rot. Bonds4

About 2-(1-benzhydrylpiperidin-4-yl)-3,4-dihydro-1H-isoquinoline-6-carbonitrile

2-(1-benzhydrylpiperidin-4-yl)-3,4-dihydro-1H-isoquinoline-6-carbonitrile (PubChem CID 164880581) has the molecular formula C28H29N3 and a molecular weight of 407.56 g/mol. Its IUPAC name is 2-(1-benzhydrylpiperidin-4-yl)-3,4-dihydro-1H-isoquinoline-6-carbonitrile.

Molecular Properties

Compound Name2-(1-benzhydrylpiperidin-4-yl)-3,4-dihydro-1H-isoquinoline-6-carbonitrile
PubChem CID164880581
Molecular FormulaC28H29N3
Molecular Weight407.56 g/mol
Exact Mass407.24
IUPAC Name2-(1-benzhydrylpiperidin-4-yl)-3,4-dihydro-1H-isoquinoline-6-carbonitrile
SMILESN#Cc1ccc2c(c1)CCN(C1CCN(C(c3ccccc3)c3ccccc3)CC1)C2
InChIInChI=1S/C28H29N3/c29-20-22-11-12-26-21-31(16-13-25(26)19-22)27-14-17-30(18-15-27)28(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-12,19,27-28H,13-18,21H2
InChIKeyUSOBOQKBSXAFHD-UHFFFAOYSA-N
XLogP5.17
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.56
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzhydrylpiperidin-4-yl)-3,4-dihydro-1H-isoquinoline-6-carbonitrile?
The IUPAC name of 2-(1-benzhydrylpiperidin-4-yl)-3,4-dihydro-1H-isoquinoline-6-carbonitrile (CID 164880581) is 2-(1-benzhydrylpiperidin-4-yl)-3,4-dihydro-1H-isoquinoline-6-carbonitrile.
What is the SMILES notation for 2-(1-benzhydrylpiperidin-4-yl)-3,4-dihydro-1H-isoquinoline-6-carbonitrile?
The canonical SMILES for 2-(1-benzhydrylpiperidin-4-yl)-3,4-dihydro-1H-isoquinoline-6-carbonitrile is N#Cc1ccc2c(c1)CCN(C1CCN(C(c3ccccc3)c3ccccc3)CC1)C2.
What is the InChIKey of 2-(1-benzhydrylpiperidin-4-yl)-3,4-dihydro-1H-isoquinoline-6-carbonitrile?
The InChIKey is USOBOQKBSXAFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3/c29-20-22-11-12-26-21-31(16-13-25(26)19-22)27-14-17-30(18-15-27)28(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-12,19,27-28H,13-18,21H2.
What are the key properties of 2-(1-benzhydrylpiperidin-4-yl)-3,4-dihydro-1H-isoquinoline-6-carbonitrile?
2-(1-benzhydrylpiperidin-4-yl)-3,4-dihydro-1H-isoquinoline-6-carbonitrile has a molecular weight of 407.56 g/mol, XLogP of 5.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzhydrylpiperidin-4-yl)-3,4-dihydro-1H-isoquinoline-6-carbonitrile is sourced from PubChem (CID 164880581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).