6-[[(3S,4R)-4-azido-3-methoxypiperidin-1-yl]methyl]-4-(1-benzofuran-2-yl)isoquinoline;(3S,4R)-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]-3-methoxypiperidin-4-amine

C48H48N8O4 — CID 159289260

IUPAC6-[[(3S,4R)-4-azido-3-methoxypiperidin-1-yl]methyl]-4-(1-benzofuran-2-yl)isoquinoline;(3S,4R)-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]-3-methoxypiperidin-4-amine
SMILESCO[C@H]1CN(Cc2ccc3cncc(-c4cc5ccccc5o4)c3c2)CC[C@H]1N.CO[C@H]1CN(Cc2ccc3cncc(-c4cc5ccccc5o4)c3c2)CC[C@H]1N=[N+]=[N-]
InChIInChI=1S/C24H23N5O2.C24H25N3O2/c1-30-24-15-29(9-8-21(24)27-28-25)14-16-6-7-18-12-26-13-20(19(18)10-16)23-11-17-4-2-3-5-22(17)31-23;1-28-24-15-27(9-8-21(24)25)14-16-6-7-18-12-26-13-20(19(18)10-16)23-11-17-4-2-3-5-22(17)29-23/h2-7,10-13,21,24H,8-9,14-15H2,1H3;2-7,10-13,21,24H,8-9,14-15,25H2,1H3/t2*21-,24+/m11/s1
InChIKeyKZXCUWDDFQBBIR-XSWBABJESA-N
MW800.96 g/mol
LogP9.74
Rot. Bonds9

About 6-[[(3S,4R)-4-azido-3-methoxypiperidin-1-yl]methyl]-4-(1-benzofuran-2-yl)isoquinoline;(3S,4R)-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]-3-methoxypiperidin-4-amine

6-[[(3S,4R)-4-azido-3-methoxypiperidin-1-yl]methyl]-4-(1-benzofuran-2-yl)isoquinoline;(3S,4R)-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]-3-methoxypiperidin-4-amine (PubChem CID 159289260) has the molecular formula C48H48N8O4 and a molecular weight of 800.96 g/mol. Its IUPAC name is 6-[[(3S,4R)-4-azido-3-methoxypiperidin-1-yl]methyl]-4-(1-benzofuran-2-yl)isoquinoline;(3S,4R)-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]-3-methoxypiperidin-4-amine.

Molecular Properties

Compound Name6-[[(3S,4R)-4-azido-3-methoxypiperidin-1-yl]methyl]-4-(1-benzofuran-2-yl)isoquinoline;(3S,4R)-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]-3-methoxypiperidin-4-amine
PubChem CID159289260
Molecular FormulaC48H48N8O4
Molecular Weight800.96 g/mol
Exact Mass800.38
IUPAC Name6-[[(3S,4R)-4-azido-3-methoxypiperidin-1-yl]methyl]-4-(1-benzofuran-2-yl)isoquinoline;(3S,4R)-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]-3-methoxypiperidin-4-amine
SMILESCO[C@H]1CN(Cc2ccc3cncc(-c4cc5ccccc5o4)c3c2)CC[C@H]1N.CO[C@H]1CN(Cc2ccc3cncc(-c4cc5ccccc5o4)c3c2)CC[C@H]1N=[N+]=[N-]
InChIInChI=1S/C24H23N5O2.C24H25N3O2/c1-30-24-15-29(9-8-21(24)27-28-25)14-16-6-7-18-12-26-13-20(19(18)10-16)23-11-17-4-2-3-5-22(17)31-23;1-28-24-15-27(9-8-21(24)25)14-16-6-7-18-12-26-13-20(19(18)10-16)23-11-17-4-2-3-5-22(17)29-23/h2-7,10-13,21,24H,8-9,14-15H2,1H3;2-7,10-13,21,24H,8-9,14-15,25H2,1H3/t2*21-,24+/m11/s1
InChIKeyKZXCUWDDFQBBIR-XSWBABJESA-N
XLogP9.74
TPSA151.78 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.96
LogP ≤ 59.74
H-Bond Donors ≤ 51
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 6-[[(3S,4R)-4-azido-3-methoxypiperidin-1-yl]methyl]-4-(1-benzofuran-2-yl)isoquinoline;(3S,4R)-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]-3-methoxypiperidin-4-amine with MolForge

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Related Compounds

N-[1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]-3,3-difluoropiperidin-4-yl]acetamide
CID 122457576
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-[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)furo[3,2-c]pyridin-6-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]prop-2-en-1-one
CID 169134705
4-(35-Isoquinolin-4-yl-14,32-dioxanonacyclo[19.15.0.03,19.04,16.07,15.08,13.022,34.025,33.026,31]hexatriaconta-1(36),2,4(16),5,7(15),8,10,12,17,19,21,23,25(33),26,28,30,34-heptadecaen-17-yl)isoquinoline
CID 89416971
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

Frequently Asked Questions

What is the IUPAC name of 6-[[(3S,4R)-4-azido-3-methoxypiperidin-1-yl]methyl]-4-(1-benzofuran-2-yl)isoquinoline;(3S,4R)-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]-3-methoxypiperidin-4-amine?
The IUPAC name of 6-[[(3S,4R)-4-azido-3-methoxypiperidin-1-yl]methyl]-4-(1-benzofuran-2-yl)isoquinoline;(3S,4R)-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]-3-methoxypiperidin-4-amine (CID 159289260) is 6-[[(3S,4R)-4-azido-3-methoxypiperidin-1-yl]methyl]-4-(1-benzofuran-2-yl)isoquinoline;(3S,4R)-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]-3-methoxypiperidin-4-amine.
What is the SMILES notation for 6-[[(3S,4R)-4-azido-3-methoxypiperidin-1-yl]methyl]-4-(1-benzofuran-2-yl)isoquinoline;(3S,4R)-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]-3-methoxypiperidin-4-amine?
The canonical SMILES for 6-[[(3S,4R)-4-azido-3-methoxypiperidin-1-yl]methyl]-4-(1-benzofuran-2-yl)isoquinoline;(3S,4R)-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]-3-methoxypiperidin-4-amine is CO[C@H]1CN(Cc2ccc3cncc(-c4cc5ccccc5o4)c3c2)CC[C@H]1N.CO[C@H]1CN(Cc2ccc3cncc(-c4cc5ccccc5o4)c3c2)CC[C@H]1N=[N+]=[N-].
What is the InChIKey of 6-[[(3S,4R)-4-azido-3-methoxypiperidin-1-yl]methyl]-4-(1-benzofuran-2-yl)isoquinoline;(3S,4R)-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]-3-methoxypiperidin-4-amine?
The InChIKey is KZXCUWDDFQBBIR-XSWBABJESA-N. The full InChI is InChI=1S/C24H23N5O2.C24H25N3O2/c1-30-24-15-29(9-8-21(24)27-28-25)14-16-6-7-18-12-26-13-20(19(18)10-16)23-11-17-4-2-3-5-22(17)31-23;1-28-24-15-27(9-8-21(24)25)14-16-6-7-18-12-26-13-20(19(18)10-16)23-11-17-4-2-3-5-22(17)29-23/h2-7,10-13,21,24H,8-9,14-15H2,1H3;2-7,10-13,21,24H,8-9,14-15,25H2,1H3/t2*21-,24+/m11/s1.
What are the key properties of 6-[[(3S,4R)-4-azido-3-methoxypiperidin-1-yl]methyl]-4-(1-benzofuran-2-yl)isoquinoline;(3S,4R)-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]-3-methoxypiperidin-4-amine?
6-[[(3S,4R)-4-azido-3-methoxypiperidin-1-yl]methyl]-4-(1-benzofuran-2-yl)isoquinoline;(3S,4R)-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]-3-methoxypiperidin-4-amine has a molecular weight of 800.96 g/mol, XLogP of 9.74, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(3S,4R)-4-azido-3-methoxypiperidin-1-yl]methyl]-4-(1-benzofuran-2-yl)isoquinoline;(3S,4R)-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]-3-methoxypiperidin-4-amine is sourced from PubChem (CID 159289260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).