N-(6-chloro-3-pyridinyl)-6-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylmethoxy)isoquinolin-1-amine

C21H18ClN5O — CID 170614527

IUPACN-(6-chloro-3-pyridinyl)-6-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylmethoxy)isoquinolin-1-amine
SMILESClc1ccc(Nc2nccc3cc(OCc4cnn5c4CCC5)ccc23)cn1
InChIInChI=1S/C21H18ClN5O/c22-20-6-3-16(12-24-20)26-21-18-5-4-17(10-14(18)7-8-23-21)28-13-15-11-25-27-9-1-2-19(15)27/h3-8,10-12H,1-2,9,13H2,(H,23,26)
InChIKeyYZPNUECEBBTIAV-UHFFFAOYSA-N
MW391.86 g/mol
LogP4.75
Rot. Bonds5

About N-(6-chloro-3-pyridinyl)-6-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylmethoxy)isoquinolin-1-amine

N-(6-chloro-3-pyridinyl)-6-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylmethoxy)isoquinolin-1-amine (PubChem CID 170614527) has the molecular formula C21H18ClN5O and a molecular weight of 391.86 g/mol. Its IUPAC name is N-(6-chloro-3-pyridinyl)-6-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylmethoxy)isoquinolin-1-amine.

Molecular Properties

Compound NameN-(6-chloro-3-pyridinyl)-6-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylmethoxy)isoquinolin-1-amine
PubChem CID170614527
Molecular FormulaC21H18ClN5O
Molecular Weight391.86 g/mol
Exact Mass391.12
IUPAC NameN-(6-chloro-3-pyridinyl)-6-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylmethoxy)isoquinolin-1-amine
SMILESClc1ccc(Nc2nccc3cc(OCc4cnn5c4CCC5)ccc23)cn1
InChIInChI=1S/C21H18ClN5O/c22-20-6-3-16(12-24-20)26-21-18-5-4-17(10-14(18)7-8-23-21)28-13-15-11-25-27-9-1-2-19(15)27/h3-8,10-12H,1-2,9,13H2,(H,23,26)
InChIKeyYZPNUECEBBTIAV-UHFFFAOYSA-N
XLogP4.75
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.86
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-[(5-chloro-1H-pyrazol-4-yl)methoxy]-N-(6-chloro-3-pyridinyl)isoquinolin-1-amine
CID 170450367
6-(2-bromoethoxy)-N-(6-chloro-3-pyridinyl)isoquinolin-1-amine
CID 170436032
N-(6-chloro-3-pyridinyl)-6-[[5-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]methoxy]isoquinolin-1-amine
CID 170614563
N-(6-chloro-3-pyridinyl)-6-(1H-pyrazol-4-ylmethoxy)isoquinolin-1-amine
CID 170450356
[1-[(6-chloro-3-pyridinyl)amino]isoquinolin-6-yl] hypofluorite
CID 170450488
N-(6-chloro-3-pyridinyl)-6-(2-methoxyethoxy)isoquinolin-1-amine
CID 170435914
N-(6-chloro-3-pyridinyl)-6-[2-(oxetan-3-yl)ethoxy]isoquinolin-1-amine
CID 170435778
N-(6-chloro-3-pyridinyl)-6-(1,2-thiazol-4-ylmethoxy)isoquinolin-1-amine
CID 170435872
N-(6-chloro-3-pyridinyl)-6-[[(1S,2R)-2-fluorocyclopropyl]methoxy]isoquinolin-1-amine
CID 170435958
N-(6-chloro-3-pyridinyl)-6-[2-(3-methyloxetan-3-yl)ethoxy]isoquinolin-1-amine
CID 170435827
N-(6-chloro-3-pyridinyl)-6-[2-(3-fluoroazetidin-1-yl)ethoxy]isoquinolin-1-amine
CID 170435897
N-(6-chloro-3-pyridinyl)-6-phenoxyisoquinolin-1-amine
CID 170435766

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-3-pyridinyl)-6-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylmethoxy)isoquinolin-1-amine?
The IUPAC name of N-(6-chloro-3-pyridinyl)-6-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylmethoxy)isoquinolin-1-amine (CID 170614527) is N-(6-chloro-3-pyridinyl)-6-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylmethoxy)isoquinolin-1-amine.
What is the SMILES notation for N-(6-chloro-3-pyridinyl)-6-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylmethoxy)isoquinolin-1-amine?
The canonical SMILES for N-(6-chloro-3-pyridinyl)-6-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylmethoxy)isoquinolin-1-amine is Clc1ccc(Nc2nccc3cc(OCc4cnn5c4CCC5)ccc23)cn1.
What is the InChIKey of N-(6-chloro-3-pyridinyl)-6-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylmethoxy)isoquinolin-1-amine?
The InChIKey is YZPNUECEBBTIAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O/c22-20-6-3-16(12-24-20)26-21-18-5-4-17(10-14(18)7-8-23-21)28-13-15-11-25-27-9-1-2-19(15)27/h3-8,10-12H,1-2,9,13H2,(H,23,26).
What are the key properties of N-(6-chloro-3-pyridinyl)-6-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylmethoxy)isoquinolin-1-amine?
N-(6-chloro-3-pyridinyl)-6-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylmethoxy)isoquinolin-1-amine has a molecular weight of 391.86 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-3-pyridinyl)-6-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylmethoxy)isoquinolin-1-amine is sourced from PubChem (CID 170614527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).