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

C24H34Cl3N5O3 — CID 139830957

IUPAC[7-[[1-[(2-aminophenyl)methyl]piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinoline-1-carboximidoyl]carbamic acid;trihydrochloride
SMILESCl.Cl.Cl.[H]/N=C(\NC(=O)O)C1NCCc2ccc(OCC3CCN(Cc4ccccc4N)CC3)cc21
InChIInChI=1S/C24H31N5O3.3ClH/c25-21-4-2-1-3-18(21)14-29-11-8-16(9-12-29)15-32-19-6-5-17-7-10-27-22(20(17)13-19)23(26)28-24(30)31;;;/h1-6,13,16,22,27H,7-12,14-15,25H2,(H2,26,28)(H,30,31);3*1H
InChIKeyGFSLUCANEDAKTE-UHFFFAOYSA-N
MW546.93 g/mol
LogP4.26
Rot. Bonds6

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

[7-[[1-[(2-aminophenyl)methyl]piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinoline-1-carboximidoyl]carbamic acid;trihydrochloride (PubChem CID 139830957) has the molecular formula C24H34Cl3N5O3 and a molecular weight of 546.93 g/mol. Its IUPAC name is [7-[[1-[(2-aminophenyl)methyl]piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinoline-1-carboximidoyl]carbamic acid;trihydrochloride.

Molecular Properties

Compound Name[7-[[1-[(2-aminophenyl)methyl]piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinoline-1-carboximidoyl]carbamic acid;trihydrochloride
PubChem CID139830957
Molecular FormulaC24H34Cl3N5O3
Molecular Weight546.93 g/mol
Exact Mass545.17
IUPAC Name[7-[[1-[(2-aminophenyl)methyl]piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinoline-1-carboximidoyl]carbamic acid;trihydrochloride
SMILESCl.Cl.Cl.[H]/N=C(\NC(=O)O)C1NCCc2ccc(OCC3CCN(Cc4ccccc4N)CC3)cc21
InChIInChI=1S/C24H31N5O3.3ClH/c25-21-4-2-1-3-18(21)14-29-11-8-16(9-12-29)15-32-19-6-5-17-7-10-27-22(20(17)13-19)23(26)28-24(30)31;;;/h1-6,13,16,22,27H,7-12,14-15,25H2,(H2,26,28)(H,30,31);3*1H
InChIKeyGFSLUCANEDAKTE-UHFFFAOYSA-N
XLogP4.26
TPSA123.70 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.93
LogP ≤ 54.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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 [7-[[1-[(2-aminophenyl)methyl]piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinoline-1-carboximidoyl]carbamic acid;trihydrochloride?
The IUPAC name of [7-[[1-[(2-aminophenyl)methyl]piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinoline-1-carboximidoyl]carbamic acid;trihydrochloride (CID 139830957) is [7-[[1-[(2-aminophenyl)methyl]piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinoline-1-carboximidoyl]carbamic acid;trihydrochloride.
What is the SMILES notation for [7-[[1-[(2-aminophenyl)methyl]piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinoline-1-carboximidoyl]carbamic acid;trihydrochloride?
The canonical SMILES for [7-[[1-[(2-aminophenyl)methyl]piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinoline-1-carboximidoyl]carbamic acid;trihydrochloride is Cl.Cl.Cl.[H]/N=C(\NC(=O)O)C1NCCc2ccc(OCC3CCN(Cc4ccccc4N)CC3)cc21.
What is the InChIKey of [7-[[1-[(2-aminophenyl)methyl]piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinoline-1-carboximidoyl]carbamic acid;trihydrochloride?
The InChIKey is GFSLUCANEDAKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O3.3ClH/c25-21-4-2-1-3-18(21)14-29-11-8-16(9-12-29)15-32-19-6-5-17-7-10-27-22(20(17)13-19)23(26)28-24(30)31;;;/h1-6,13,16,22,27H,7-12,14-15,25H2,(H2,26,28)(H,30,31);3*1H.
What are the key properties of [7-[[1-[(2-aminophenyl)methyl]piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinoline-1-carboximidoyl]carbamic acid;trihydrochloride?
[7-[[1-[(2-aminophenyl)methyl]piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinoline-1-carboximidoyl]carbamic acid;trihydrochloride has a molecular weight of 546.93 g/mol, XLogP of 4.26, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[[1-[(2-aminophenyl)methyl]piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinoline-1-carboximidoyl]carbamic acid;trihydrochloride is sourced from PubChem (CID 139830957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).