[1-(4-amino-2-pyridinyl)-4-phenylpiperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

C26H28N4O — CID 44573251

IUPAC[1-(4-amino-2-pyridinyl)-4-phenylpiperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESNc1ccnc(N2CCC(C(=O)N3CCc4ccccc4C3)(c3ccccc3)CC2)c1
InChIInChI=1S/C26H28N4O/c27-23-10-14-28-24(18-23)29-16-12-26(13-17-29,22-8-2-1-3-9-22)25(31)30-15-11-20-6-4-5-7-21(20)19-30/h1-10,14,18H,11-13,15-17,19H2,(H2,27,28)
InChIKeyIWDSJHMQLGCBQF-UHFFFAOYSA-N
MW412.54 g/mol
LogP3.79
Rot. Bonds3

About [1-(4-amino-2-pyridinyl)-4-phenylpiperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

[1-(4-amino-2-pyridinyl)-4-phenylpiperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 44573251) has the molecular formula C26H28N4O and a molecular weight of 412.54 g/mol. Its IUPAC name is [1-(4-amino-2-pyridinyl)-4-phenylpiperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name[1-(4-amino-2-pyridinyl)-4-phenylpiperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID44573251
Molecular FormulaC26H28N4O
Molecular Weight412.54 g/mol
Exact Mass412.23
IUPAC Name[1-(4-amino-2-pyridinyl)-4-phenylpiperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESNc1ccnc(N2CCC(C(=O)N3CCc4ccccc4C3)(c3ccccc3)CC2)c1
InChIInChI=1S/C26H28N4O/c27-23-10-14-28-24(18-23)29-16-12-26(13-17-29,22-8-2-1-3-9-22)25(31)30-15-11-20-6-4-5-7-21(20)19-30/h1-10,14,18H,11-13,15-17,19H2,(H2,27,28)
InChIKeyIWDSJHMQLGCBQF-UHFFFAOYSA-N
XLogP3.79
TPSA62.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(4-amino-2-pyridinyl)-4-phenylpiperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of [1-(4-amino-2-pyridinyl)-4-phenylpiperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 44573251) is [1-(4-amino-2-pyridinyl)-4-phenylpiperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for [1-(4-amino-2-pyridinyl)-4-phenylpiperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for [1-(4-amino-2-pyridinyl)-4-phenylpiperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is Nc1ccnc(N2CCC(C(=O)N3CCc4ccccc4C3)(c3ccccc3)CC2)c1.
What is the InChIKey of [1-(4-amino-2-pyridinyl)-4-phenylpiperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is IWDSJHMQLGCBQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O/c27-23-10-14-28-24(18-23)29-16-12-26(13-17-29,22-8-2-1-3-9-22)25(31)30-15-11-20-6-4-5-7-21(20)19-30/h1-10,14,18H,11-13,15-17,19H2,(H2,27,28).
What are the key properties of [1-(4-amino-2-pyridinyl)-4-phenylpiperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
[1-(4-amino-2-pyridinyl)-4-phenylpiperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 412.54 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-amino-2-pyridinyl)-4-phenylpiperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 44573251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).