2-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-5-yl]-5-methoxyisoquinolin-1-one

C22H23N5O3 — CID 150728715

IUPAC2-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-5-yl]-5-methoxyisoquinolin-1-one
SMILESCOc1cccc2c(=O)n(-c3cnc(N4CCN(C(=O)C5CC5)CC4)nc3)ccc12
InChIInChI=1S/C22H23N5O3/c1-30-19-4-2-3-18-17(19)7-8-27(21(18)29)16-13-23-22(24-14-16)26-11-9-25(10-12-26)20(28)15-5-6-15/h2-4,7-8,13-15H,5-6,9-12H2,1H3
InChIKeyJRJOWJSKURYFEE-UHFFFAOYSA-N
MW405.46 g/mol
LogP1.85
Rot. Bonds4

About 2-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-5-yl]-5-methoxyisoquinolin-1-one

2-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-5-yl]-5-methoxyisoquinolin-1-one (PubChem CID 150728715) has the molecular formula C22H23N5O3 and a molecular weight of 405.46 g/mol. Its IUPAC name is 2-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-5-yl]-5-methoxyisoquinolin-1-one.

Molecular Properties

Compound Name2-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-5-yl]-5-methoxyisoquinolin-1-one
PubChem CID150728715
Molecular FormulaC22H23N5O3
Molecular Weight405.46 g/mol
Exact Mass405.18
IUPAC Name2-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-5-yl]-5-methoxyisoquinolin-1-one
SMILESCOc1cccc2c(=O)n(-c3cnc(N4CCN(C(=O)C5CC5)CC4)nc3)ccc12
InChIInChI=1S/C22H23N5O3/c1-30-19-4-2-3-18-17(19)7-8-27(21(18)29)16-13-23-22(24-14-16)26-11-9-25(10-12-26)20(28)15-5-6-15/h2-4,7-8,13-15H,5-6,9-12H2,1H3
InChIKeyJRJOWJSKURYFEE-UHFFFAOYSA-N
XLogP1.85
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-5-yl]-5-methoxyisoquinolin-1-one with MolForge

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Related Compounds

cyclopropyl-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7539384
cyclopropyl-[4-[(4-methoxynaphthalen-1-yl)methylamino]piperidin-1-yl]methanone
CID 56808713
cyclopentyl-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 4084330
[4-(2-methoxyphenyl)piperazin-1-yl]-(1-pyrido[2,3-b]pyrazin-7-ylpiperidin-4-yl)methanone
CID 71839299
3-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-5-yl]-5-(trifluoromethylsulfanyloxy)-2H-isoquinolin-1-one
CID 134268718
cyclopropyl-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]methanone
CID 171691630
[4-(5-bromopyrimidin-2-yl)-1,4-diazepan-1-yl]-cyclopropylmethanone
CID 133499067
[4-(2-methoxyphenyl)piperazin-1-yl]-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]methanone
CID 43920568
N-(2,6-dimethoxyphenyl)-1-pyrimidin-2-ylpiperidine-4-carboxamide
CID 3223156
[1-[(2,3-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-piperidin-1-ylmethanone
CID 7334881
piperidin-1-yl-[1-(2-pyrrolidin-1-ylpyrimidin-5-yl)piperidin-4-yl]methanone
CID 53146162
5-[4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]-1,3,6-trimethylpyrimidine-2,4-dione
CID 46324194

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-5-yl]-5-methoxyisoquinolin-1-one?
The IUPAC name of 2-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-5-yl]-5-methoxyisoquinolin-1-one (CID 150728715) is 2-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-5-yl]-5-methoxyisoquinolin-1-one.
What is the SMILES notation for 2-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-5-yl]-5-methoxyisoquinolin-1-one?
The canonical SMILES for 2-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-5-yl]-5-methoxyisoquinolin-1-one is COc1cccc2c(=O)n(-c3cnc(N4CCN(C(=O)C5CC5)CC4)nc3)ccc12.
What is the InChIKey of 2-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-5-yl]-5-methoxyisoquinolin-1-one?
The InChIKey is JRJOWJSKURYFEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3/c1-30-19-4-2-3-18-17(19)7-8-27(21(18)29)16-13-23-22(24-14-16)26-11-9-25(10-12-26)20(28)15-5-6-15/h2-4,7-8,13-15H,5-6,9-12H2,1H3.
What are the key properties of 2-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-5-yl]-5-methoxyisoquinolin-1-one?
2-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-5-yl]-5-methoxyisoquinolin-1-one has a molecular weight of 405.46 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-5-yl]-5-methoxyisoquinolin-1-one is sourced from PubChem (CID 150728715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).