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

C19H28N4O4 — CID 139830951

IUPAC[amino-[7-[[1-(2-hydroxyethyl)piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylidene]carbamic acid
SMILESNC(=NC(=O)O)C1NCCc2ccc(OCC3CCN(CCO)CC3)cc21
InChIInChI=1S/C19H28N4O4/c20-18(22-19(25)26)17-16-11-15(2-1-14(16)3-6-21-17)27-12-13-4-7-23(8-5-13)9-10-24/h1-2,11,13,17,21,24H,3-10,12H2,(H2,20,22)(H,25,26)
InChIKeyYZLYLECXJDEXFN-UHFFFAOYSA-N
MW376.46 g/mol
LogP0.99
Rot. Bonds6

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

[amino-[7-[[1-(2-hydroxyethyl)piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylidene]carbamic acid (PubChem CID 139830951) has the molecular formula C19H28N4O4 and a molecular weight of 376.46 g/mol. Its IUPAC name is [amino-[7-[[1-(2-hydroxyethyl)piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylidene]carbamic acid.

Molecular Properties

Compound Name[amino-[7-[[1-(2-hydroxyethyl)piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylidene]carbamic acid
PubChem CID139830951
Molecular FormulaC19H28N4O4
Molecular Weight376.46 g/mol
Exact Mass376.21
IUPAC Name[amino-[7-[[1-(2-hydroxyethyl)piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylidene]carbamic acid
SMILESNC(=NC(=O)O)C1NCCc2ccc(OCC3CCN(CCO)CC3)cc21
InChIInChI=1S/C19H28N4O4/c20-18(22-19(25)26)17-16-11-15(2-1-14(16)3-6-21-17)27-12-13-4-7-23(8-5-13)9-10-24/h1-2,11,13,17,21,24H,3-10,12H2,(H2,20,22)(H,25,26)
InChIKeyYZLYLECXJDEXFN-UHFFFAOYSA-N
XLogP0.99
TPSA120.41 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 50.99
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-hydroxyethyl)piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylidene]carbamic acid?
The IUPAC name of [amino-[7-[[1-(2-hydroxyethyl)piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylidene]carbamic acid (CID 139830951) is [amino-[7-[[1-(2-hydroxyethyl)piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylidene]carbamic acid.
What is the SMILES notation for [amino-[7-[[1-(2-hydroxyethyl)piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylidene]carbamic acid?
The canonical SMILES for [amino-[7-[[1-(2-hydroxyethyl)piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylidene]carbamic acid is NC(=NC(=O)O)C1NCCc2ccc(OCC3CCN(CCO)CC3)cc21.
What is the InChIKey of [amino-[7-[[1-(2-hydroxyethyl)piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylidene]carbamic acid?
The InChIKey is YZLYLECXJDEXFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O4/c20-18(22-19(25)26)17-16-11-15(2-1-14(16)3-6-21-17)27-12-13-4-7-23(8-5-13)9-10-24/h1-2,11,13,17,21,24H,3-10,12H2,(H2,20,22)(H,25,26).
What are the key properties of [amino-[7-[[1-(2-hydroxyethyl)piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylidene]carbamic acid?
[amino-[7-[[1-(2-hydroxyethyl)piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylidene]carbamic acid has a molecular weight of 376.46 g/mol, XLogP of 0.99, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-[7-[[1-(2-hydroxyethyl)piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylidene]carbamic acid is sourced from PubChem (CID 139830951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).