1-[(6-chloro-3-pyridinyl)amino]-N-(2-methoxyethyl)isoquinoline-6-carboxamide

C18H17ClN4O2 — CID 170450422

IUPAC1-[(6-chloro-3-pyridinyl)amino]-N-(2-methoxyethyl)isoquinoline-6-carboxamide
SMILESCOCCNC(=O)c1ccc2c(Nc3ccc(Cl)nc3)nccc2c1
InChIInChI=1S/C18H17ClN4O2/c1-25-9-8-21-18(24)13-2-4-15-12(10-13)6-7-20-17(15)23-14-3-5-16(19)22-11-14/h2-7,10-11H,8-9H2,1H3,(H,20,23)(H,21,24)
InChIKeyUKZNXSMMYCYMQP-UHFFFAOYSA-N
MW356.81 g/mol
LogP3.40
Rot. Bonds6

About 1-[(6-chloro-3-pyridinyl)amino]-N-(2-methoxyethyl)isoquinoline-6-carboxamide

1-[(6-chloro-3-pyridinyl)amino]-N-(2-methoxyethyl)isoquinoline-6-carboxamide (PubChem CID 170450422) has the molecular formula C18H17ClN4O2 and a molecular weight of 356.81 g/mol. Its IUPAC name is 1-[(6-chloro-3-pyridinyl)amino]-N-(2-methoxyethyl)isoquinoline-6-carboxamide.

Molecular Properties

Compound Name1-[(6-chloro-3-pyridinyl)amino]-N-(2-methoxyethyl)isoquinoline-6-carboxamide
PubChem CID170450422
Molecular FormulaC18H17ClN4O2
Molecular Weight356.81 g/mol
Exact Mass356.10
IUPAC Name1-[(6-chloro-3-pyridinyl)amino]-N-(2-methoxyethyl)isoquinoline-6-carboxamide
SMILESCOCCNC(=O)c1ccc2c(Nc3ccc(Cl)nc3)nccc2c1
InChIInChI=1S/C18H17ClN4O2/c1-25-9-8-21-18(24)13-2-4-15-12(10-13)6-7-20-17(15)23-14-3-5-16(19)22-11-14/h2-7,10-11H,8-9H2,1H3,(H,20,23)(H,21,24)
InChIKeyUKZNXSMMYCYMQP-UHFFFAOYSA-N
XLogP3.40
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.81
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(6-chloro-3-pyridinyl)-6-(2-methoxyethoxy)isoquinolin-1-amine
CID 170435914
N-(6-chloro-3-pyridinyl)-6-methylisoquinolin-1-amine
CID 170435794
[1-[(6-chloro-3-pyridinyl)amino]isoquinolin-6-yl] hypofluorite
CID 170450488
N-(6-chloro-3-pyridinyl)-6-[2-(oxetan-3-yl)ethoxy]isoquinolin-1-amine
CID 170435778
N-(6-chloro-3-pyridinyl)-6-[(3-methyl-1,1-dioxothietan-3-yl)methoxy]isoquinolin-1-amine
CID 170614575
N-(6-chloro-3-pyridinyl)-6-phenoxyisoquinolin-1-amine
CID 170435766
6-[(5-chloro-1H-pyrazol-4-yl)methoxy]-N-(6-chloro-3-pyridinyl)isoquinolin-1-amine
CID 170450367
1-[(3R)-3-[1-[(6-chloro-3-pyridinyl)amino]isoquinolin-6-yl]oxypiperidin-1-yl]ethanone
CID 170435557
N-(6-chloro-3-pyridinyl)-6-[2-(3-fluoroazetidin-1-yl)ethoxy]isoquinolin-1-amine
CID 170435897
N-(6-chloro-3-pyridinyl)-6-[(cyclopropylmethyl-methyl-oxo-λ6-sulfanylidene)amino]isoquinolin-1-amine
CID 171404382
N-(6-chloro-3-pyridinyl)-6-(1H-pyrazol-5-yl)isoquinolin-1-amine
CID 170450423
N-(6-chloro-3-pyridinyl)-6-[2-(3-methylmorpholin-4-yl)ethoxy]isoquinolin-1-amine
CID 171404394

Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloro-3-pyridinyl)amino]-N-(2-methoxyethyl)isoquinoline-6-carboxamide?
The IUPAC name of 1-[(6-chloro-3-pyridinyl)amino]-N-(2-methoxyethyl)isoquinoline-6-carboxamide (CID 170450422) is 1-[(6-chloro-3-pyridinyl)amino]-N-(2-methoxyethyl)isoquinoline-6-carboxamide.
What is the SMILES notation for 1-[(6-chloro-3-pyridinyl)amino]-N-(2-methoxyethyl)isoquinoline-6-carboxamide?
The canonical SMILES for 1-[(6-chloro-3-pyridinyl)amino]-N-(2-methoxyethyl)isoquinoline-6-carboxamide is COCCNC(=O)c1ccc2c(Nc3ccc(Cl)nc3)nccc2c1.
What is the InChIKey of 1-[(6-chloro-3-pyridinyl)amino]-N-(2-methoxyethyl)isoquinoline-6-carboxamide?
The InChIKey is UKZNXSMMYCYMQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O2/c1-25-9-8-21-18(24)13-2-4-15-12(10-13)6-7-20-17(15)23-14-3-5-16(19)22-11-14/h2-7,10-11H,8-9H2,1H3,(H,20,23)(H,21,24).
What are the key properties of 1-[(6-chloro-3-pyridinyl)amino]-N-(2-methoxyethyl)isoquinoline-6-carboxamide?
1-[(6-chloro-3-pyridinyl)amino]-N-(2-methoxyethyl)isoquinoline-6-carboxamide has a molecular weight of 356.81 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloro-3-pyridinyl)amino]-N-(2-methoxyethyl)isoquinoline-6-carboxamide is sourced from PubChem (CID 170450422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).