(3S,4R)-4-amino-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-ol;(3S,4R)-4-azido-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-ol

C46H44N8O4 — CID 159878531

IUPAC(3S,4R)-4-amino-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-ol;(3S,4R)-4-azido-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-ol
SMILESN[C@@H]1CCN(Cc2ccc3cncc(-c4cc5ccccc5o4)c3c2)C[C@@H]1O.[N-]=[N+]=N[C@@H]1CCN(Cc2ccc3cncc(-c4cc5ccccc5o4)c3c2)C[C@@H]1O
InChIInChI=1S/C23H21N5O2.C23H23N3O2/c24-27-26-20-7-8-28(14-21(20)29)13-15-5-6-17-11-25-12-19(18(17)9-15)23-10-16-3-1-2-4-22(16)30-23;24-20-7-8-26(14-21(20)27)13-15-5-6-17-11-25-12-19(18(17)9-15)23-10-16-3-1-2-4-22(16)28-23/h1-6,9-12,20-21,29H,7-8,13-14H2;1-6,9-12,20-21,27H,7-8,13-14,24H2/t2*20-,21+/m11/s1
InChIKeyNTFOTWQKMXGOAW-KVFZLMDDSA-N
MW772.91 g/mol
LogP8.44
Rot. Bonds7

About (3S,4R)-4-amino-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-ol;(3S,4R)-4-azido-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-ol

(3S,4R)-4-amino-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-ol;(3S,4R)-4-azido-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-ol (PubChem CID 159878531) has the molecular formula C46H44N8O4 and a molecular weight of 772.91 g/mol. Its IUPAC name is (3S,4R)-4-amino-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-ol;(3S,4R)-4-azido-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-ol.

Molecular Properties

Compound Name(3S,4R)-4-amino-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-ol;(3S,4R)-4-azido-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-ol
PubChem CID159878531
Molecular FormulaC46H44N8O4
Molecular Weight772.91 g/mol
Exact Mass772.35
IUPAC Name(3S,4R)-4-amino-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-ol;(3S,4R)-4-azido-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-ol
SMILESN[C@@H]1CCN(Cc2ccc3cncc(-c4cc5ccccc5o4)c3c2)C[C@@H]1O.[N-]=[N+]=N[C@@H]1CCN(Cc2ccc3cncc(-c4cc5ccccc5o4)c3c2)C[C@@H]1O
InChIInChI=1S/C23H21N5O2.C23H23N3O2/c24-27-26-20-7-8-28(14-21(20)29)13-15-5-6-17-11-25-12-19(18(17)9-15)23-10-16-3-1-2-4-22(16)30-23;24-20-7-8-26(14-21(20)27)13-15-5-6-17-11-25-12-19(18(17)9-15)23-10-16-3-1-2-4-22(16)28-23/h1-6,9-12,20-21,29H,7-8,13-14H2;1-6,9-12,20-21,27H,7-8,13-14,24H2/t2*20-,21+/m11/s1
InChIKeyNTFOTWQKMXGOAW-KVFZLMDDSA-N
XLogP8.44
TPSA173.78 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.91
LogP ≤ 58.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze (3S,4R)-4-amino-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-ol;(3S,4R)-4-azido-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-ol 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)-8-fluoroisoquinolin-6-yl]methyl]piperidin-4-amine
CID 122495201
1-[[4-(1-Benzofuran-2-yl)-7-fluoroisoquinolin-6-yl]methyl]piperidin-4-amine
CID 122495202
1-[[4-(1-Benzofuran-2-yl)-7,8-difluoroisoquinolin-6-yl]methyl]piperidin-4-amine
CID 122495203
1-[[4-(1-Benzofuran-2-yl)isoquinolin-6-yl]methyl]-3,3-difluoropiperidin-4-amine
CID 122495205
(3R,4R)-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]-3-fluoropiperidin-4-amine
CID 122495305
(3S,4R)-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]-3-fluoropiperidin-4-amine
CID 122495315
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-[[4-(1-Benzofuran-2-yl)-8-methoxyisoquinolin-6-yl]methyl]piperidin-4-amine
CID 122457438
(3S,4S)-4-azido-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-ol
CID 122457487
6-[(4-Aminopiperidin-1-yl)methyl]-4-(1-benzofuran-2-yl)isoquinoline-8-carbonitrile
CID 122457496
tert-butyl N-[1-[[4-(1-benzofuran-2-yl)-7-methoxyisoquinolin-6-yl]methyl]piperidin-4-yl]carbamate
CID 122457531
1-[[4-(1-Benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-4-amine
CID 122457534

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-amino-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-ol;(3S,4R)-4-azido-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-ol?
The IUPAC name of (3S,4R)-4-amino-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-ol;(3S,4R)-4-azido-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-ol (CID 159878531) is (3S,4R)-4-amino-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-ol;(3S,4R)-4-azido-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-ol.
What is the SMILES notation for (3S,4R)-4-amino-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-ol;(3S,4R)-4-azido-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-ol?
The canonical SMILES for (3S,4R)-4-amino-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-ol;(3S,4R)-4-azido-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-ol is N[C@@H]1CCN(Cc2ccc3cncc(-c4cc5ccccc5o4)c3c2)C[C@@H]1O.[N-]=[N+]=N[C@@H]1CCN(Cc2ccc3cncc(-c4cc5ccccc5o4)c3c2)C[C@@H]1O.
What is the InChIKey of (3S,4R)-4-amino-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-ol;(3S,4R)-4-azido-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-ol?
The InChIKey is NTFOTWQKMXGOAW-KVFZLMDDSA-N. The full InChI is InChI=1S/C23H21N5O2.C23H23N3O2/c24-27-26-20-7-8-28(14-21(20)29)13-15-5-6-17-11-25-12-19(18(17)9-15)23-10-16-3-1-2-4-22(16)30-23;24-20-7-8-26(14-21(20)27)13-15-5-6-17-11-25-12-19(18(17)9-15)23-10-16-3-1-2-4-22(16)28-23/h1-6,9-12,20-21,29H,7-8,13-14H2;1-6,9-12,20-21,27H,7-8,13-14,24H2/t2*20-,21+/m11/s1.
What are the key properties of (3S,4R)-4-amino-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-ol;(3S,4R)-4-azido-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-ol?
(3S,4R)-4-amino-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-ol;(3S,4R)-4-azido-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-ol has a molecular weight of 772.91 g/mol, XLogP of 8.44, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-amino-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-ol;(3S,4R)-4-azido-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-ol is sourced from PubChem (CID 159878531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).