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

C24H29N5O5 — CID 139830945

IUPAC[amino-[7-[[1-[(2-nitrophenyl)methyl]piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylidene]carbamic acid
SMILESNC(=NC(=O)O)C1NCCc2ccc(OCC3CCN(Cc4ccccc4[N+](=O)[O-])CC3)cc21
InChIInChI=1S/C24H29N5O5/c25-23(27-24(30)31)22-20-13-19(6-5-17(20)7-10-26-22)34-15-16-8-11-28(12-9-16)14-18-3-1-2-4-21(18)29(32)33/h1-6,13,16,22,26H,7-12,14-15H2,(H2,25,27)(H,30,31)
InChIKeyUQWMZBKPYMUNCY-UHFFFAOYSA-N
MW467.53 g/mol
LogP3.11
Rot. Bonds7

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

[amino-[7-[[1-[(2-nitrophenyl)methyl]piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylidene]carbamic acid (PubChem CID 139830945) has the molecular formula C24H29N5O5 and a molecular weight of 467.53 g/mol. Its IUPAC name is [amino-[7-[[1-[(2-nitrophenyl)methyl]piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylidene]carbamic acid.

Molecular Properties

Compound Name[amino-[7-[[1-[(2-nitrophenyl)methyl]piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylidene]carbamic acid
PubChem CID139830945
Molecular FormulaC24H29N5O5
Molecular Weight467.53 g/mol
Exact Mass467.22
IUPAC Name[amino-[7-[[1-[(2-nitrophenyl)methyl]piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylidene]carbamic acid
SMILESNC(=NC(=O)O)C1NCCc2ccc(OCC3CCN(Cc4ccccc4[N+](=O)[O-])CC3)cc21
InChIInChI=1S/C24H29N5O5/c25-23(27-24(30)31)22-20-13-19(6-5-17(20)7-10-26-22)34-15-16-8-11-28(12-9-16)14-18-3-1-2-4-21(18)29(32)33/h1-6,13,16,22,26H,7-12,14-15H2,(H2,25,27)(H,30,31)
InChIKeyUQWMZBKPYMUNCY-UHFFFAOYSA-N
XLogP3.11
TPSA143.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [amino-[7-[[1-[(2-nitrophenyl)methyl]piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylidene]carbamic acid?
The IUPAC name of [amino-[7-[[1-[(2-nitrophenyl)methyl]piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylidene]carbamic acid (CID 139830945) is [amino-[7-[[1-[(2-nitrophenyl)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-nitrophenyl)methyl]piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylidene]carbamic acid?
The canonical SMILES for [amino-[7-[[1-[(2-nitrophenyl)methyl]piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylidene]carbamic acid is NC(=NC(=O)O)C1NCCc2ccc(OCC3CCN(Cc4ccccc4[N+](=O)[O-])CC3)cc21.
What is the InChIKey of [amino-[7-[[1-[(2-nitrophenyl)methyl]piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylidene]carbamic acid?
The InChIKey is UQWMZBKPYMUNCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O5/c25-23(27-24(30)31)22-20-13-19(6-5-17(20)7-10-26-22)34-15-16-8-11-28(12-9-16)14-18-3-1-2-4-21(18)29(32)33/h1-6,13,16,22,26H,7-12,14-15H2,(H2,25,27)(H,30,31).
What are the key properties of [amino-[7-[[1-[(2-nitrophenyl)methyl]piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylidene]carbamic acid?
[amino-[7-[[1-[(2-nitrophenyl)methyl]piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylidene]carbamic acid has a molecular weight of 467.53 g/mol, XLogP of 3.11, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-[7-[[1-[(2-nitrophenyl)methyl]piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylidene]carbamic acid is sourced from PubChem (CID 139830945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).