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

C23H21N5O2 — CID 122457487

IUPAC(3S,4S)-4-azido-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-ol
SMILES[N-]=[N+]=NC1CCN(Cc2ccc3cncc(-c4cc5ccccc5o4)c3c2)C[C@@H]1O
InChIInChI=1S/C23H21N5O2/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/h1-6,9-12,20-21,29H,7-8,13-14H2/t20?,21-/m0/s1
InChIKeyRZBBAMFCZGPMKF-LBAQZLPGSA-N
MW399.45 g/mol
LogP4.89
Rot. Bonds4

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

(3S,4S)-4-azido-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-ol (PubChem CID 122457487) has the molecular formula C23H21N5O2 and a molecular weight of 399.45 g/mol. Its IUPAC name is (3S,4S)-4-azido-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-4-azido-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-ol
PubChem CID122457487
Molecular FormulaC23H21N5O2
Molecular Weight399.45 g/mol
Exact Mass399.17
IUPAC Name(3S,4S)-4-azido-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-ol
SMILES[N-]=[N+]=NC1CCN(Cc2ccc3cncc(-c4cc5ccccc5o4)c3c2)C[C@@H]1O
InChIInChI=1S/C23H21N5O2/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/h1-6,9-12,20-21,29H,7-8,13-14H2/t20?,21-/m0/s1
InChIKeyRZBBAMFCZGPMKF-LBAQZLPGSA-N
XLogP4.89
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-azido-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-ol?
The IUPAC name of (3S,4S)-4-azido-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-ol (CID 122457487) is (3S,4S)-4-azido-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-ol.
What is the SMILES notation for (3S,4S)-4-azido-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-ol?
The canonical SMILES for (3S,4S)-4-azido-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-ol is [N-]=[N+]=NC1CCN(Cc2ccc3cncc(-c4cc5ccccc5o4)c3c2)C[C@@H]1O.
What is the InChIKey of (3S,4S)-4-azido-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-ol?
The InChIKey is RZBBAMFCZGPMKF-LBAQZLPGSA-N. The full InChI is InChI=1S/C23H21N5O2/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/h1-6,9-12,20-21,29H,7-8,13-14H2/t20?,21-/m0/s1.
What are the key properties of (3S,4S)-4-azido-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-ol?
(3S,4S)-4-azido-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-ol has a molecular weight of 399.45 g/mol, XLogP of 4.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-azido-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-ol is sourced from PubChem (CID 122457487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).