3-[1-[(6-chloro-3-pyridinyl)amino]isoquinolin-6-yl]oxy-1-methylcyclohexan-1-ol

C21H22ClN3O2 — CID 170450504

IUPAC3-[1-[(6-chloro-3-pyridinyl)amino]isoquinolin-6-yl]oxy-1-methylcyclohexan-1-ol
SMILESCC1(O)CCCC(Oc2ccc3c(Nc4ccc(Cl)nc4)nccc3c2)C1
InChIInChI=1S/C21H22ClN3O2/c1-21(26)9-2-3-17(12-21)27-16-5-6-18-14(11-16)8-10-23-20(18)25-15-4-7-19(22)24-13-15/h4-8,10-11,13,17,26H,2-3,9,12H2,1H3,(H,23,25)
InChIKeyQDHBQOAFFRXGEC-UHFFFAOYSA-N
MW383.88 g/mol
LogP5.10
Rot. Bonds4

About 3-[1-[(6-chloro-3-pyridinyl)amino]isoquinolin-6-yl]oxy-1-methylcyclohexan-1-ol

3-[1-[(6-chloro-3-pyridinyl)amino]isoquinolin-6-yl]oxy-1-methylcyclohexan-1-ol (PubChem CID 170450504) has the molecular formula C21H22ClN3O2 and a molecular weight of 383.88 g/mol. Its IUPAC name is 3-[1-[(6-chloro-3-pyridinyl)amino]isoquinolin-6-yl]oxy-1-methylcyclohexan-1-ol.

Molecular Properties

Compound Name3-[1-[(6-chloro-3-pyridinyl)amino]isoquinolin-6-yl]oxy-1-methylcyclohexan-1-ol
PubChem CID170450504
Molecular FormulaC21H22ClN3O2
Molecular Weight383.88 g/mol
Exact Mass383.14
IUPAC Name3-[1-[(6-chloro-3-pyridinyl)amino]isoquinolin-6-yl]oxy-1-methylcyclohexan-1-ol
SMILESCC1(O)CCCC(Oc2ccc3c(Nc4ccc(Cl)nc4)nccc3c2)C1
InChIInChI=1S/C21H22ClN3O2/c1-21(26)9-2-3-17(12-21)27-16-5-6-18-14(11-16)8-10-23-20(18)25-15-4-7-19(22)24-13-15/h4-8,10-11,13,17,26H,2-3,9,12H2,1H3,(H,23,25)
InChIKeyQDHBQOAFFRXGEC-UHFFFAOYSA-N
XLogP5.10
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.88
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(6-chloro-3-pyridinyl)amino]isoquinolin-6-yl]oxy-1-methylcyclohexan-1-ol?
The IUPAC name of 3-[1-[(6-chloro-3-pyridinyl)amino]isoquinolin-6-yl]oxy-1-methylcyclohexan-1-ol (CID 170450504) is 3-[1-[(6-chloro-3-pyridinyl)amino]isoquinolin-6-yl]oxy-1-methylcyclohexan-1-ol.
What is the SMILES notation for 3-[1-[(6-chloro-3-pyridinyl)amino]isoquinolin-6-yl]oxy-1-methylcyclohexan-1-ol?
The canonical SMILES for 3-[1-[(6-chloro-3-pyridinyl)amino]isoquinolin-6-yl]oxy-1-methylcyclohexan-1-ol is CC1(O)CCCC(Oc2ccc3c(Nc4ccc(Cl)nc4)nccc3c2)C1.
What is the InChIKey of 3-[1-[(6-chloro-3-pyridinyl)amino]isoquinolin-6-yl]oxy-1-methylcyclohexan-1-ol?
The InChIKey is QDHBQOAFFRXGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O2/c1-21(26)9-2-3-17(12-21)27-16-5-6-18-14(11-16)8-10-23-20(18)25-15-4-7-19(22)24-13-15/h4-8,10-11,13,17,26H,2-3,9,12H2,1H3,(H,23,25).
What are the key properties of 3-[1-[(6-chloro-3-pyridinyl)amino]isoquinolin-6-yl]oxy-1-methylcyclohexan-1-ol?
3-[1-[(6-chloro-3-pyridinyl)amino]isoquinolin-6-yl]oxy-1-methylcyclohexan-1-ol has a molecular weight of 383.88 g/mol, XLogP of 5.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(6-chloro-3-pyridinyl)amino]isoquinolin-6-yl]oxy-1-methylcyclohexan-1-ol is sourced from PubChem (CID 170450504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).