[6-[(4-aminopiperidin-1-yl)methyl]-4-(1-benzofuran-2-yl)isoquinolin-8-yl]-oxidoazanium;[4-(1-benzofuran-2-yl)-6-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-1-yl]methyl]isoquinolin-8-yl]-oxidoazanium;dihydrate

C52H61N7O8 — CID 159770723

IUPAC[6-[(4-aminopiperidin-1-yl)methyl]-4-(1-benzofuran-2-yl)isoquinolin-8-yl]-oxidoazanium;[4-(1-benzofuran-2-yl)-6-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-1-yl]methyl]isoquinolin-8-yl]-oxidoazanium;dihydrate
SMILESCC(C)(C)OC(=O)CC1CCN(Cc2cc([NH2+][O-])c3cncc(-c4cc5ccccc5o4)c3c2)CC1.NC1CCN(Cc2cc([NH2+][O-])c3cncc(-c4cc5ccccc5o4)c3c2)CC1.O.O
InChIInChI=1S/C29H33N3O4.C23H24N4O2.2H2O/c1-29(2,3)36-28(33)14-19-8-10-32(11-9-19)18-20-12-22-23(25(13-20)31-34)16-30-17-24(22)27-15-21-6-4-5-7-26(21)35-27;24-17-5-7-27(8-6-17)14-15-9-18-19(21(10-15)26-28)12-25-13-20(18)23-11-16-3-1-2-4-22(16)29-23;;/h4-7,12-13,15-17,19H,8-11,14,18,31H2,1-3H3;1-4,9-13,17H,5-8,14,24,26H2;2*1H2
InChIKeySNVYOFLSOMOQJY-UHFFFAOYSA-N
MW912.10 g/mol
LogP6.90
Rot. Bonds10

About [6-[(4-aminopiperidin-1-yl)methyl]-4-(1-benzofuran-2-yl)isoquinolin-8-yl]-oxidoazanium;[4-(1-benzofuran-2-yl)-6-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-1-yl]methyl]isoquinolin-8-yl]-oxidoazanium;dihydrate

[6-[(4-aminopiperidin-1-yl)methyl]-4-(1-benzofuran-2-yl)isoquinolin-8-yl]-oxidoazanium;[4-(1-benzofuran-2-yl)-6-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-1-yl]methyl]isoquinolin-8-yl]-oxidoazanium;dihydrate (PubChem CID 159770723) has the molecular formula C52H61N7O8 and a molecular weight of 912.10 g/mol. Its IUPAC name is [6-[(4-aminopiperidin-1-yl)methyl]-4-(1-benzofuran-2-yl)isoquinolin-8-yl]-oxidoazanium;[4-(1-benzofuran-2-yl)-6-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-1-yl]methyl]isoquinolin-8-yl]-oxidoazanium;dihydrate.

Molecular Properties

Compound Name[6-[(4-aminopiperidin-1-yl)methyl]-4-(1-benzofuran-2-yl)isoquinolin-8-yl]-oxidoazanium;[4-(1-benzofuran-2-yl)-6-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-1-yl]methyl]isoquinolin-8-yl]-oxidoazanium;dihydrate
PubChem CID159770723
Molecular FormulaC52H61N7O8
Molecular Weight912.10 g/mol
Exact Mass911.46
IUPAC Name[6-[(4-aminopiperidin-1-yl)methyl]-4-(1-benzofuran-2-yl)isoquinolin-8-yl]-oxidoazanium;[4-(1-benzofuran-2-yl)-6-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-1-yl]methyl]isoquinolin-8-yl]-oxidoazanium;dihydrate
SMILESCC(C)(C)OC(=O)CC1CCN(Cc2cc([NH2+][O-])c3cncc(-c4cc5ccccc5o4)c3c2)CC1.NC1CCN(Cc2cc([NH2+][O-])c3cncc(-c4cc5ccccc5o4)c3c2)CC1.O.O
InChIInChI=1S/C29H33N3O4.C23H24N4O2.2H2O/c1-29(2,3)36-28(33)14-19-8-10-32(11-9-19)18-20-12-22-23(25(13-20)31-34)16-30-17-24(22)27-15-21-6-4-5-7-26(21)35-27;24-17-5-7-27(8-6-17)14-15-9-18-19(21(10-15)26-28)12-25-13-20(18)23-11-16-3-1-2-4-22(16)29-23;;/h4-7,12-13,15-17,19H,8-11,14,18,31H2,1-3H3;1-4,9-13,17H,5-8,14,24,26H2;2*1H2
InChIKeySNVYOFLSOMOQJY-UHFFFAOYSA-N
XLogP6.90
TPSA253.20 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500912.10
LogP ≤ 56.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [6-[(4-aminopiperidin-1-yl)methyl]-4-(1-benzofuran-2-yl)isoquinolin-8-yl]-oxidoazanium;[4-(1-benzofuran-2-yl)-6-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-1-yl]methyl]isoquinolin-8-yl]-oxidoazanium;dihydrate with MolForge

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

Launch Full Analysis

Related Compounds

1-[[4-(1-Benzofuran-2-yl)isoquinolin-6-yl]methyl]-3,3-difluoropiperidin-4-amine;1-[1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]-3,3-difluoropiperidin-4-yl]propan-2-one
CID 157745695
1-N,6-N-bis(2,3-diphenyl-1-benzofuran-6-yl)-1-N,6-N-bis(4-pyridin-4-ylphenyl)pyrene-1,6-diamine
CID 117770318
1-N,6-N-bis(2,3-diphenyl-1-benzofuran-6-yl)-1-N,6-N-bis(3-pyridin-4-ylphenyl)pyrene-1,6-diamine
CID 117792776
1-N,6-N-bis(2,3-diphenyl-1-benzofuran-6-yl)-1-N,6-N-bis(4-pyridin-3-ylphenyl)pyrene-1,6-diamine
CID 117792778
1-N,6-N-bis(2,3-diphenyl-1-benzofuran-6-yl)-1-N,6-N-di(quinolin-7-yl)pyrene-1,6-diamine
CID 117792779
6-N,12-N-bis(2,3-diphenyl-1-benzofuran-6-yl)-6-N,12-N-bis(4-pyridin-4-ylphenyl)chrysene-6,12-diamine
CID 117792850
6-N,12-N-bis(2,3-diphenyl-1-benzofuran-6-yl)-6-N,12-N-bis(4-pyridin-3-ylphenyl)chrysene-6,12-diamine
CID 117792852
6-N,12-N-bis(2,3-diphenyl-1-benzofuran-6-yl)-6-N,12-N-bis(3-pyridin-4-ylphenyl)chrysene-6,12-diamine
CID 117792853
6-N,12-N-bis(2,3-diphenyl-1-benzofuran-6-yl)-6-N,12-N-di(quinolin-7-yl)chrysene-6,12-diamine
CID 117792860
[1-[[4-(1-Benzofuran-2-yl)-8-nitroisoquinolin-6-yl]methyl]piperidin-4-yl]carbamic acid
CID 122457452
6-[(4-Aminopiperidin-1-yl)methyl]-4-(1-benzofuran-2-yl)isoquinolin-7-amine
CID 122457517
1-[[4-(1-Benzofuran-2-yl)-8-nitroisoquinolin-6-yl]methyl]piperidin-4-amine
CID 122457656

Frequently Asked Questions

What is the IUPAC name of [6-[(4-aminopiperidin-1-yl)methyl]-4-(1-benzofuran-2-yl)isoquinolin-8-yl]-oxidoazanium;[4-(1-benzofuran-2-yl)-6-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-1-yl]methyl]isoquinolin-8-yl]-oxidoazanium;dihydrate?
The IUPAC name of [6-[(4-aminopiperidin-1-yl)methyl]-4-(1-benzofuran-2-yl)isoquinolin-8-yl]-oxidoazanium;[4-(1-benzofuran-2-yl)-6-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-1-yl]methyl]isoquinolin-8-yl]-oxidoazanium;dihydrate (CID 159770723) is [6-[(4-aminopiperidin-1-yl)methyl]-4-(1-benzofuran-2-yl)isoquinolin-8-yl]-oxidoazanium;[4-(1-benzofuran-2-yl)-6-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-1-yl]methyl]isoquinolin-8-yl]-oxidoazanium;dihydrate.
What is the SMILES notation for [6-[(4-aminopiperidin-1-yl)methyl]-4-(1-benzofuran-2-yl)isoquinolin-8-yl]-oxidoazanium;[4-(1-benzofuran-2-yl)-6-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-1-yl]methyl]isoquinolin-8-yl]-oxidoazanium;dihydrate?
The canonical SMILES for [6-[(4-aminopiperidin-1-yl)methyl]-4-(1-benzofuran-2-yl)isoquinolin-8-yl]-oxidoazanium;[4-(1-benzofuran-2-yl)-6-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-1-yl]methyl]isoquinolin-8-yl]-oxidoazanium;dihydrate is CC(C)(C)OC(=O)CC1CCN(Cc2cc([NH2+][O-])c3cncc(-c4cc5ccccc5o4)c3c2)CC1.NC1CCN(Cc2cc([NH2+][O-])c3cncc(-c4cc5ccccc5o4)c3c2)CC1.O.O.
What is the InChIKey of [6-[(4-aminopiperidin-1-yl)methyl]-4-(1-benzofuran-2-yl)isoquinolin-8-yl]-oxidoazanium;[4-(1-benzofuran-2-yl)-6-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-1-yl]methyl]isoquinolin-8-yl]-oxidoazanium;dihydrate?
The InChIKey is SNVYOFLSOMOQJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O4.C23H24N4O2.2H2O/c1-29(2,3)36-28(33)14-19-8-10-32(11-9-19)18-20-12-22-23(25(13-20)31-34)16-30-17-24(22)27-15-21-6-4-5-7-26(21)35-27;24-17-5-7-27(8-6-17)14-15-9-18-19(21(10-15)26-28)12-25-13-20(18)23-11-16-3-1-2-4-22(16)29-23;;/h4-7,12-13,15-17,19H,8-11,14,18,31H2,1-3H3;1-4,9-13,17H,5-8,14,24,26H2;2*1H2.
What are the key properties of [6-[(4-aminopiperidin-1-yl)methyl]-4-(1-benzofuran-2-yl)isoquinolin-8-yl]-oxidoazanium;[4-(1-benzofuran-2-yl)-6-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-1-yl]methyl]isoquinolin-8-yl]-oxidoazanium;dihydrate?
[6-[(4-aminopiperidin-1-yl)methyl]-4-(1-benzofuran-2-yl)isoquinolin-8-yl]-oxidoazanium;[4-(1-benzofuran-2-yl)-6-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-1-yl]methyl]isoquinolin-8-yl]-oxidoazanium;dihydrate has a molecular weight of 912.10 g/mol, XLogP of 6.90, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(4-aminopiperidin-1-yl)methyl]-4-(1-benzofuran-2-yl)isoquinolin-8-yl]-oxidoazanium;[4-(1-benzofuran-2-yl)-6-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-1-yl]methyl]isoquinolin-8-yl]-oxidoazanium;dihydrate is sourced from PubChem (CID 159770723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).