[7-[[1-[(2-nitrophenyl)methyl]piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinoline-1-carboximidoyl]carbamic acid;dihydrochloride

C24H31Cl2N5O5 — CID 139830944

IUPAC[7-[[1-[(2-nitrophenyl)methyl]piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinoline-1-carboximidoyl]carbamic acid;dihydrochloride
SMILESCl.Cl.[H]/N=C(\NC(=O)O)C1NCCc2ccc(OCC3CCN(Cc4ccccc4[N+](=O)[O-])CC3)cc21
InChIInChI=1S/C24H29N5O5.2ClH/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);2*1H
InChIKeyGAHYDJKORFAZJT-UHFFFAOYSA-N
MW540.45 g/mol
LogP4.16
Rot. Bonds7

About [7-[[1-[(2-nitrophenyl)methyl]piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinoline-1-carboximidoyl]carbamic acid;dihydrochloride

[7-[[1-[(2-nitrophenyl)methyl]piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinoline-1-carboximidoyl]carbamic acid;dihydrochloride (PubChem CID 139830944) has the molecular formula C24H31Cl2N5O5 and a molecular weight of 540.45 g/mol. Its IUPAC name is [7-[[1-[(2-nitrophenyl)methyl]piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinoline-1-carboximidoyl]carbamic acid;dihydrochloride.

Molecular Properties

Compound Name[7-[[1-[(2-nitrophenyl)methyl]piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinoline-1-carboximidoyl]carbamic acid;dihydrochloride
PubChem CID139830944
Molecular FormulaC24H31Cl2N5O5
Molecular Weight540.45 g/mol
Exact Mass539.17
IUPAC Name[7-[[1-[(2-nitrophenyl)methyl]piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinoline-1-carboximidoyl]carbamic acid;dihydrochloride
SMILESCl.Cl.[H]/N=C(\NC(=O)O)C1NCCc2ccc(OCC3CCN(Cc4ccccc4[N+](=O)[O-])CC3)cc21
InChIInChI=1S/C24H29N5O5.2ClH/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);2*1H
InChIKeyGAHYDJKORFAZJT-UHFFFAOYSA-N
XLogP4.16
TPSA140.82 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.45
LogP ≤ 54.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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 [7-[[1-[(2-nitrophenyl)methyl]piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinoline-1-carboximidoyl]carbamic acid;dihydrochloride 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 [7-[[1-[(2-nitrophenyl)methyl]piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinoline-1-carboximidoyl]carbamic acid;dihydrochloride?
The IUPAC name of [7-[[1-[(2-nitrophenyl)methyl]piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinoline-1-carboximidoyl]carbamic acid;dihydrochloride (CID 139830944) is [7-[[1-[(2-nitrophenyl)methyl]piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinoline-1-carboximidoyl]carbamic acid;dihydrochloride.
What is the SMILES notation for [7-[[1-[(2-nitrophenyl)methyl]piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinoline-1-carboximidoyl]carbamic acid;dihydrochloride?
The canonical SMILES for [7-[[1-[(2-nitrophenyl)methyl]piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinoline-1-carboximidoyl]carbamic acid;dihydrochloride is Cl.Cl.[H]/N=C(\NC(=O)O)C1NCCc2ccc(OCC3CCN(Cc4ccccc4[N+](=O)[O-])CC3)cc21.
What is the InChIKey of [7-[[1-[(2-nitrophenyl)methyl]piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinoline-1-carboximidoyl]carbamic acid;dihydrochloride?
The InChIKey is GAHYDJKORFAZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O5.2ClH/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);2*1H.
What are the key properties of [7-[[1-[(2-nitrophenyl)methyl]piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinoline-1-carboximidoyl]carbamic acid;dihydrochloride?
[7-[[1-[(2-nitrophenyl)methyl]piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinoline-1-carboximidoyl]carbamic acid;dihydrochloride has a molecular weight of 540.45 g/mol, XLogP of 4.16, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[[1-[(2-nitrophenyl)methyl]piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinoline-1-carboximidoyl]carbamic acid;dihydrochloride is sourced from PubChem (CID 139830944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).