[amino-[7-[[1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylidene]carbamic acid

C25H32N4O4 — CID 139830928

IUPAC[amino-[7-[[1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylidene]carbamic acid
SMILESNC(=NC(=O)O)C1NCCc2ccc(OCC3CCN(CC(O)c4ccccc4)CC3)cc21
InChIInChI=1S/C25H32N4O4/c26-24(28-25(31)32)23-21-14-20(7-6-18(21)8-11-27-23)33-16-17-9-12-29(13-10-17)15-22(30)19-4-2-1-3-5-19/h1-7,14,17,22-23,27,30H,8-13,15-16H2,(H2,26,28)(H,31,32)
InChIKeyAZKNDIQIBDSVGP-UHFFFAOYSA-N
MW452.56 g/mol
LogP2.73
Rot. Bonds7

About [amino-[7-[[1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylidene]carbamic acid

[amino-[7-[[1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylidene]carbamic acid (PubChem CID 139830928) has the molecular formula C25H32N4O4 and a molecular weight of 452.56 g/mol. Its IUPAC name is [amino-[7-[[1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylidene]carbamic acid.

Molecular Properties

Compound Name[amino-[7-[[1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylidene]carbamic acid
PubChem CID139830928
Molecular FormulaC25H32N4O4
Molecular Weight452.56 g/mol
Exact Mass452.24
IUPAC Name[amino-[7-[[1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylidene]carbamic acid
SMILESNC(=NC(=O)O)C1NCCc2ccc(OCC3CCN(CC(O)c4ccccc4)CC3)cc21
InChIInChI=1S/C25H32N4O4/c26-24(28-25(31)32)23-21-14-20(7-6-18(21)8-11-27-23)33-16-17-9-12-29(13-10-17)15-22(30)19-4-2-1-3-5-19/h1-7,14,17,22-23,27,30H,8-13,15-16H2,(H2,26,28)(H,31,32)
InChIKeyAZKNDIQIBDSVGP-UHFFFAOYSA-N
XLogP2.73
TPSA120.41 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 52.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [amino-[7-[[1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylidene]carbamic acid?
The IUPAC name of [amino-[7-[[1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylidene]carbamic acid (CID 139830928) is [amino-[7-[[1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylidene]carbamic acid.
What is the SMILES notation for [amino-[7-[[1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylidene]carbamic acid?
The canonical SMILES for [amino-[7-[[1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylidene]carbamic acid is NC(=NC(=O)O)C1NCCc2ccc(OCC3CCN(CC(O)c4ccccc4)CC3)cc21.
What is the InChIKey of [amino-[7-[[1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylidene]carbamic acid?
The InChIKey is AZKNDIQIBDSVGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O4/c26-24(28-25(31)32)23-21-14-20(7-6-18(21)8-11-27-23)33-16-17-9-12-29(13-10-17)15-22(30)19-4-2-1-3-5-19/h1-7,14,17,22-23,27,30H,8-13,15-16H2,(H2,26,28)(H,31,32).
What are the key properties of [amino-[7-[[1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylidene]carbamic acid?
[amino-[7-[[1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylidene]carbamic acid has a molecular weight of 452.56 g/mol, XLogP of 2.73, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-[7-[[1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylidene]carbamic acid is sourced from PubChem (CID 139830928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).