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

C47H44N10O4 — CID 159313383

IUPAC(3S,4R)-4-azido-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-ol;6-[[(3S,4R)-4-azido-3-methoxypiperidin-1-yl]methyl]-4-(1-benzofuran-2-yl)isoquinoline
SMILESCO[C@H]1CN(Cc2ccc3cncc(-c4cc5ccccc5o4)c3c2)CCC1N=[N+]=[N-].[N-]=[N+]=N[C@@H]1CCN(Cc2ccc3cncc(-c4cc5ccccc5o4)c3c2)C[C@@H]1O
InChIInChI=1S/C24H23N5O2.C23H21N5O2/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;24-27-26-20-7-8-28(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/h2-7,10-13,21,24H,8-9,14-15H2,1H3;1-6,9-12,20-21,29H,7-8,13-14H2/t21?,24-;20-,21+/m01/s1
InChIKeyLCVGIMAEQQRSAD-XQYQXXGVSA-N
MW812.94 g/mol
LogP10.44
Rot. Bonds9

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

(3S,4R)-4-azido-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-ol;6-[[(3S,4R)-4-azido-3-methoxypiperidin-1-yl]methyl]-4-(1-benzofuran-2-yl)isoquinoline (PubChem CID 159313383) has the molecular formula C47H44N10O4 and a molecular weight of 812.94 g/mol. Its IUPAC name is (3S,4R)-4-azido-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-ol;6-[[(3S,4R)-4-azido-3-methoxypiperidin-1-yl]methyl]-4-(1-benzofuran-2-yl)isoquinoline.

Molecular Properties

Compound Name(3S,4R)-4-azido-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-ol;6-[[(3S,4R)-4-azido-3-methoxypiperidin-1-yl]methyl]-4-(1-benzofuran-2-yl)isoquinoline
PubChem CID159313383
Molecular FormulaC47H44N10O4
Molecular Weight812.94 g/mol
Exact Mass812.35
IUPAC Name(3S,4R)-4-azido-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-ol;6-[[(3S,4R)-4-azido-3-methoxypiperidin-1-yl]methyl]-4-(1-benzofuran-2-yl)isoquinoline
SMILESCO[C@H]1CN(Cc2ccc3cncc(-c4cc5ccccc5o4)c3c2)CCC1N=[N+]=[N-].[N-]=[N+]=N[C@@H]1CCN(Cc2ccc3cncc(-c4cc5ccccc5o4)c3c2)C[C@@H]1O
InChIInChI=1S/C24H23N5O2.C23H21N5O2/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;24-27-26-20-7-8-28(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/h2-7,10-13,21,24H,8-9,14-15H2,1H3;1-6,9-12,20-21,29H,7-8,13-14H2/t21?,24-;20-,21+/m01/s1
InChIKeyLCVGIMAEQQRSAD-XQYQXXGVSA-N
XLogP10.44
TPSA185.52 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.94
LogP ≤ 510.44
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 (3S,4R)-4-azido-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-ol;6-[[(3S,4R)-4-azido-3-methoxypiperidin-1-yl]methyl]-4-(1-benzofuran-2-yl)isoquinoline with MolForge

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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-[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
(3S,4S)-4-azido-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-ol
CID 122457487
1-[[4-(1-Benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-4-amine
CID 122457534
1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]-N,N-dimethylpiperidin-4-amine
CID 122457573
(3S,4S)-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]-3-methoxypiperidin-4-amine
CID 122457647
6-[[(3R,4S)-4-azido-3-methoxypiperidin-1-yl]methyl]-4-(1-benzofuran-2-yl)isoquinoline
CID 122457769
1-[[4-(1-Benzofuran-2-yl)-7-methoxyisoquinolin-6-yl]methyl]piperidin-4-amine
CID 122457779
(3R,4R)-4-azido-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-ol
CID 122495101
[(3S,4R)-4-azido-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-yl] 4-nitrobenzoate
CID 122495102
(3S,4R)-4-azido-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-ol
CID 122495103

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-azido-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-ol;6-[[(3S,4R)-4-azido-3-methoxypiperidin-1-yl]methyl]-4-(1-benzofuran-2-yl)isoquinoline?
The IUPAC name of (3S,4R)-4-azido-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-ol;6-[[(3S,4R)-4-azido-3-methoxypiperidin-1-yl]methyl]-4-(1-benzofuran-2-yl)isoquinoline (CID 159313383) is (3S,4R)-4-azido-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-ol;6-[[(3S,4R)-4-azido-3-methoxypiperidin-1-yl]methyl]-4-(1-benzofuran-2-yl)isoquinoline.
What is the SMILES notation for (3S,4R)-4-azido-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-ol;6-[[(3S,4R)-4-azido-3-methoxypiperidin-1-yl]methyl]-4-(1-benzofuran-2-yl)isoquinoline?
The canonical SMILES for (3S,4R)-4-azido-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-ol;6-[[(3S,4R)-4-azido-3-methoxypiperidin-1-yl]methyl]-4-(1-benzofuran-2-yl)isoquinoline is CO[C@H]1CN(Cc2ccc3cncc(-c4cc5ccccc5o4)c3c2)CCC1N=[N+]=[N-].[N-]=[N+]=N[C@@H]1CCN(Cc2ccc3cncc(-c4cc5ccccc5o4)c3c2)C[C@@H]1O.
What is the InChIKey of (3S,4R)-4-azido-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-ol;6-[[(3S,4R)-4-azido-3-methoxypiperidin-1-yl]methyl]-4-(1-benzofuran-2-yl)isoquinoline?
The InChIKey is LCVGIMAEQQRSAD-XQYQXXGVSA-N. The full InChI is InChI=1S/C24H23N5O2.C23H21N5O2/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;24-27-26-20-7-8-28(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/h2-7,10-13,21,24H,8-9,14-15H2,1H3;1-6,9-12,20-21,29H,7-8,13-14H2/t21?,24-;20-,21+/m01/s1.
What are the key properties of (3S,4R)-4-azido-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-ol;6-[[(3S,4R)-4-azido-3-methoxypiperidin-1-yl]methyl]-4-(1-benzofuran-2-yl)isoquinoline?
(3S,4R)-4-azido-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-ol;6-[[(3S,4R)-4-azido-3-methoxypiperidin-1-yl]methyl]-4-(1-benzofuran-2-yl)isoquinoline has a molecular weight of 812.94 g/mol, XLogP of 10.44, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-azido-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-ol;6-[[(3S,4R)-4-azido-3-methoxypiperidin-1-yl]methyl]-4-(1-benzofuran-2-yl)isoquinoline is sourced from PubChem (CID 159313383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).