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

C24H33Cl2N5O3 — CID 139830981

IUPAC[7-[[1-[(3-aminophenyl)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(Cc4cccc(N)c4)CC3)cc21
InChIInChI=1S/C24H31N5O3.2ClH/c25-19-3-1-2-17(12-19)14-29-10-7-16(8-11-29)15-32-20-5-4-18-6-9-27-22(21(18)13-20)23(26)28-24(30)31;;/h1-5,12-13,16,22,27H,6-11,14-15,25H2,(H2,26,28)(H,30,31);2*1H
InChIKeyUCENHISKBHTWEI-UHFFFAOYSA-N
MW510.47 g/mol
LogP3.84
Rot. Bonds6

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

[7-[[1-[(3-aminophenyl)methyl]piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinoline-1-carboximidoyl]carbamic acid;dihydrochloride (PubChem CID 139830981) has the molecular formula C24H33Cl2N5O3 and a molecular weight of 510.47 g/mol. Its IUPAC name is [7-[[1-[(3-aminophenyl)methyl]piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinoline-1-carboximidoyl]carbamic acid;dihydrochloride.

Molecular Properties

Compound Name[7-[[1-[(3-aminophenyl)methyl]piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinoline-1-carboximidoyl]carbamic acid;dihydrochloride
PubChem CID139830981
Molecular FormulaC24H33Cl2N5O3
Molecular Weight510.47 g/mol
Exact Mass509.20
IUPAC Name[7-[[1-[(3-aminophenyl)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(Cc4cccc(N)c4)CC3)cc21
InChIInChI=1S/C24H31N5O3.2ClH/c25-19-3-1-2-17(12-19)14-29-10-7-16(8-11-29)15-32-20-5-4-18-6-9-27-22(21(18)13-20)23(26)28-24(30)31;;/h1-5,12-13,16,22,27H,6-11,14-15,25H2,(H2,26,28)(H,30,31);2*1H
InChIKeyUCENHISKBHTWEI-UHFFFAOYSA-N
XLogP3.84
TPSA123.70 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.47
LogP ≤ 53.84
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-[(3-aminophenyl)methyl]piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinoline-1-carboximidoyl]carbamic acid;dihydrochloride?
The IUPAC name of [7-[[1-[(3-aminophenyl)methyl]piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinoline-1-carboximidoyl]carbamic acid;dihydrochloride (CID 139830981) is [7-[[1-[(3-aminophenyl)methyl]piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinoline-1-carboximidoyl]carbamic acid;dihydrochloride.
What is the SMILES notation for [7-[[1-[(3-aminophenyl)methyl]piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinoline-1-carboximidoyl]carbamic acid;dihydrochloride?
The canonical SMILES for [7-[[1-[(3-aminophenyl)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(Cc4cccc(N)c4)CC3)cc21.
What is the InChIKey of [7-[[1-[(3-aminophenyl)methyl]piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinoline-1-carboximidoyl]carbamic acid;dihydrochloride?
The InChIKey is UCENHISKBHTWEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O3.2ClH/c25-19-3-1-2-17(12-19)14-29-10-7-16(8-11-29)15-32-20-5-4-18-6-9-27-22(21(18)13-20)23(26)28-24(30)31;;/h1-5,12-13,16,22,27H,6-11,14-15,25H2,(H2,26,28)(H,30,31);2*1H.
What are the key properties of [7-[[1-[(3-aminophenyl)methyl]piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinoline-1-carboximidoyl]carbamic acid;dihydrochloride?
[7-[[1-[(3-aminophenyl)methyl]piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinoline-1-carboximidoyl]carbamic acid;dihydrochloride has a molecular weight of 510.47 g/mol, XLogP of 3.84, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[[1-[(3-aminophenyl)methyl]piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinoline-1-carboximidoyl]carbamic acid;dihydrochloride is sourced from PubChem (CID 139830981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).