N-(3-methoxypropyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide

C22H26N6O2 — CID 122174450

IUPACN-(3-methoxypropyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide
SMILESCOCCCNC(=O)c1cnc(N2CCN(c3ncccn3)CC2)c2ccccc12
InChIInChI=1S/C22H26N6O2/c1-30-15-5-10-23-21(29)19-16-26-20(18-7-3-2-6-17(18)19)27-11-13-28(14-12-27)22-24-8-4-9-25-22/h2-4,6-9,16H,5,10-15H2,1H3,(H,23,29)
InChIKeyMKUKXJGGPOMLOY-UHFFFAOYSA-N
MW406.49 g/mol
LogP2.12
Rot. Bonds7

About N-(3-methoxypropyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide

N-(3-methoxypropyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide (PubChem CID 122174450) has the molecular formula C22H26N6O2 and a molecular weight of 406.49 g/mol. Its IUPAC name is N-(3-methoxypropyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-(3-methoxypropyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide
PubChem CID122174450
Molecular FormulaC22H26N6O2
Molecular Weight406.49 g/mol
Exact Mass406.21
IUPAC NameN-(3-methoxypropyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide
SMILESCOCCCNC(=O)c1cnc(N2CCN(c3ncccn3)CC2)c2ccccc12
InChIInChI=1S/C22H26N6O2/c1-30-15-5-10-23-21(29)19-16-26-20(18-7-3-2-6-17(18)19)27-11-13-28(14-12-27)22-24-8-4-9-25-22/h2-4,6-9,16H,5,10-15H2,1H3,(H,23,29)
InChIKeyMKUKXJGGPOMLOY-UHFFFAOYSA-N
XLogP2.12
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-morpholin-4-ylpropyl)isoquinoline-4-carboxamide
CID 126476783
N-[2-(dimethylamino)ethyl]-1-(4-pyridin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide
CID 126476974
N-(3-methoxypropyl)-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 108943296
1-(ethylamino)-N-(3-methoxypropyl)isoquinoline-4-carboxamide
CID 106770431
N-(3-methoxypropyl)-5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyridine-3-carboxamide
CID 109103614
N-(3-methoxypropyl)-1-pyrimidin-2-ylpiperidine-4-carboxamide
CID 651470
N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]naphthalene-1-carboxamide
CID 31413484
N-[2-(4-methylphenyl)ethyl]-1-piperidin-1-ylisoquinoline-4-carboxamide
CID 46360398
N-[(4-methoxyphenyl)methyl]-1-piperidin-1-ylisoquinoline-4-carboxamide
CID 46360383
[6-(3-methoxypropylamino)-3-pyridinyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 109153147
2-methoxy-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyridine-3-carboxamide
CID 39541853
N-(3-methoxypropyl)quinoline-5-carboxamide
CID 51075711

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxypropyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide?
The IUPAC name of N-(3-methoxypropyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide (CID 122174450) is N-(3-methoxypropyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide.
What is the SMILES notation for N-(3-methoxypropyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide?
The canonical SMILES for N-(3-methoxypropyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide is COCCCNC(=O)c1cnc(N2CCN(c3ncccn3)CC2)c2ccccc12.
What is the InChIKey of N-(3-methoxypropyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide?
The InChIKey is MKUKXJGGPOMLOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O2/c1-30-15-5-10-23-21(29)19-16-26-20(18-7-3-2-6-17(18)19)27-11-13-28(14-12-27)22-24-8-4-9-25-22/h2-4,6-9,16H,5,10-15H2,1H3,(H,23,29).
What are the key properties of N-(3-methoxypropyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide?
N-(3-methoxypropyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide has a molecular weight of 406.49 g/mol, XLogP of 2.12, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxypropyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide is sourced from PubChem (CID 122174450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).