(4-hydroxy-4-isoquinolin-5-ylpiperidin-1-yl)-[(1S,2R)-1-methyl-2-phenylcyclopropyl]methanone

C25H26N2O2 — CID 166254624

IUPAC(4-hydroxy-4-isoquinolin-5-ylpiperidin-1-yl)-[(1S,2R)-1-methyl-2-phenylcyclopropyl]methanone
SMILESC[C@]1(C(=O)N2CCC(O)(c3cccc4cnccc34)CC2)C[C@@H]1c1ccccc1
InChIInChI=1S/C25H26N2O2/c1-24(16-22(24)18-6-3-2-4-7-18)23(28)27-14-11-25(29,12-15-27)21-9-5-8-19-17-26-13-10-20(19)21/h2-10,13,17,22,29H,11-12,14-16H2,1H3/t22-,24+/m1/s1
InChIKeyRRNDITZNIMWBAV-VWNXMTODSA-N
MW386.50 g/mol
LogP4.24
Rot. Bonds3

About (4-hydroxy-4-isoquinolin-5-ylpiperidin-1-yl)-[(1S,2R)-1-methyl-2-phenylcyclopropyl]methanone

(4-hydroxy-4-isoquinolin-5-ylpiperidin-1-yl)-[(1S,2R)-1-methyl-2-phenylcyclopropyl]methanone (PubChem CID 166254624) has the molecular formula C25H26N2O2 and a molecular weight of 386.50 g/mol. Its IUPAC name is (4-hydroxy-4-isoquinolin-5-ylpiperidin-1-yl)-[(1S,2R)-1-methyl-2-phenylcyclopropyl]methanone.

Molecular Properties

Compound Name(4-hydroxy-4-isoquinolin-5-ylpiperidin-1-yl)-[(1S,2R)-1-methyl-2-phenylcyclopropyl]methanone
PubChem CID166254624
Molecular FormulaC25H26N2O2
Molecular Weight386.50 g/mol
Exact Mass386.20
IUPAC Name(4-hydroxy-4-isoquinolin-5-ylpiperidin-1-yl)-[(1S,2R)-1-methyl-2-phenylcyclopropyl]methanone
SMILESC[C@]1(C(=O)N2CCC(O)(c3cccc4cnccc34)CC2)C[C@@H]1c1ccccc1
InChIInChI=1S/C25H26N2O2/c1-24(16-22(24)18-6-3-2-4-7-18)23(28)27-14-11-25(29,12-15-27)21-9-5-8-19-17-26-13-10-20(19)21/h2-10,13,17,22,29H,11-12,14-16H2,1H3/t22-,24+/m1/s1
InChIKeyRRNDITZNIMWBAV-VWNXMTODSA-N
XLogP4.24
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-4-isoquinolin-5-ylpiperidin-1-yl)-[(1S,2R)-1-methyl-2-phenylcyclopropyl]methanone?
The IUPAC name of (4-hydroxy-4-isoquinolin-5-ylpiperidin-1-yl)-[(1S,2R)-1-methyl-2-phenylcyclopropyl]methanone (CID 166254624) is (4-hydroxy-4-isoquinolin-5-ylpiperidin-1-yl)-[(1S,2R)-1-methyl-2-phenylcyclopropyl]methanone.
What is the SMILES notation for (4-hydroxy-4-isoquinolin-5-ylpiperidin-1-yl)-[(1S,2R)-1-methyl-2-phenylcyclopropyl]methanone?
The canonical SMILES for (4-hydroxy-4-isoquinolin-5-ylpiperidin-1-yl)-[(1S,2R)-1-methyl-2-phenylcyclopropyl]methanone is C[C@]1(C(=O)N2CCC(O)(c3cccc4cnccc34)CC2)C[C@@H]1c1ccccc1.
What is the InChIKey of (4-hydroxy-4-isoquinolin-5-ylpiperidin-1-yl)-[(1S,2R)-1-methyl-2-phenylcyclopropyl]methanone?
The InChIKey is RRNDITZNIMWBAV-VWNXMTODSA-N. The full InChI is InChI=1S/C25H26N2O2/c1-24(16-22(24)18-6-3-2-4-7-18)23(28)27-14-11-25(29,12-15-27)21-9-5-8-19-17-26-13-10-20(19)21/h2-10,13,17,22,29H,11-12,14-16H2,1H3/t22-,24+/m1/s1.
What are the key properties of (4-hydroxy-4-isoquinolin-5-ylpiperidin-1-yl)-[(1S,2R)-1-methyl-2-phenylcyclopropyl]methanone?
(4-hydroxy-4-isoquinolin-5-ylpiperidin-1-yl)-[(1S,2R)-1-methyl-2-phenylcyclopropyl]methanone has a molecular weight of 386.50 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-4-isoquinolin-5-ylpiperidin-1-yl)-[(1S,2R)-1-methyl-2-phenylcyclopropyl]methanone is sourced from PubChem (CID 166254624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).