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

C24H30N4O4 — CID 139830915

IUPAC[amino-[7-[[1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylidene]carbamic acid
SMILESNC(=NC(=O)O)C1NCCc2ccc(OCC3CCN(Cc4ccccc4O)CC3)cc21
InChIInChI=1S/C24H30N4O4/c25-23(27-24(30)31)22-20-13-19(6-5-17(20)7-10-26-22)32-15-16-8-11-28(12-9-16)14-18-3-1-2-4-21(18)29/h1-6,13,16,22,26,29H,7-12,14-15H2,(H2,25,27)(H,30,31)
InChIKeyDTTMNWFFJFZCJP-UHFFFAOYSA-N
MW438.53 g/mol
LogP2.91
Rot. Bonds6

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

[amino-[7-[[1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylidene]carbamic acid (PubChem CID 139830915) has the molecular formula C24H30N4O4 and a molecular weight of 438.53 g/mol. Its IUPAC name is [amino-[7-[[1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylidene]carbamic acid.

Molecular Properties

Compound Name[amino-[7-[[1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylidene]carbamic acid
PubChem CID139830915
Molecular FormulaC24H30N4O4
Molecular Weight438.53 g/mol
Exact Mass438.23
IUPAC Name[amino-[7-[[1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylidene]carbamic acid
SMILESNC(=NC(=O)O)C1NCCc2ccc(OCC3CCN(Cc4ccccc4O)CC3)cc21
InChIInChI=1S/C24H30N4O4/c25-23(27-24(30)31)22-20-13-19(6-5-17(20)7-10-26-22)32-15-16-8-11-28(12-9-16)14-18-3-1-2-4-21(18)29/h1-6,13,16,22,26,29H,7-12,14-15H2,(H2,25,27)(H,30,31)
InChIKeyDTTMNWFFJFZCJP-UHFFFAOYSA-N
XLogP2.91
TPSA120.41 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 52.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'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-hydroxyphenyl)methyl]piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylidene]carbamic acid?
The IUPAC name of [amino-[7-[[1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylidene]carbamic acid (CID 139830915) is [amino-[7-[[1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylidene]carbamic acid.
What is the SMILES notation for [amino-[7-[[1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylidene]carbamic acid?
The canonical SMILES for [amino-[7-[[1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylidene]carbamic acid is NC(=NC(=O)O)C1NCCc2ccc(OCC3CCN(Cc4ccccc4O)CC3)cc21.
What is the InChIKey of [amino-[7-[[1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylidene]carbamic acid?
The InChIKey is DTTMNWFFJFZCJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O4/c25-23(27-24(30)31)22-20-13-19(6-5-17(20)7-10-26-22)32-15-16-8-11-28(12-9-16)14-18-3-1-2-4-21(18)29/h1-6,13,16,22,26,29H,7-12,14-15H2,(H2,25,27)(H,30,31).
What are the key properties of [amino-[7-[[1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylidene]carbamic acid?
[amino-[7-[[1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylidene]carbamic acid has a molecular weight of 438.53 g/mol, XLogP of 2.91, 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-hydroxyphenyl)methyl]piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylidene]carbamic acid is sourced from PubChem (CID 139830915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).