N-methyl-5-[1-(2-methyl-4-quinazolin-4-ylpiperazin-1-yl)-1-oxopropan-2-yl]oxyisoquinoline-1-carboxamide

C27H28N6O3 — CID 143152197

IUPACN-methyl-5-[1-(2-methyl-4-quinazolin-4-ylpiperazin-1-yl)-1-oxopropan-2-yl]oxyisoquinoline-1-carboxamide
SMILESCNC(=O)c1nccc2c(OC(C)C(=O)N3CCN(c4ncnc5ccccc45)CC3C)cccc12
InChIInChI=1S/C27H28N6O3/c1-17-15-32(25-21-7-4-5-9-22(21)30-16-31-25)13-14-33(17)27(35)18(2)36-23-10-6-8-20-19(23)11-12-29-24(20)26(34)28-3/h4-12,16-18H,13-15H2,1-3H3,(H,28,34)
InChIKeyITBBVEAVDYXHFO-UHFFFAOYSA-N
MW484.56 g/mol
LogP3.04
Rot. Bonds5

About N-methyl-5-[1-(2-methyl-4-quinazolin-4-ylpiperazin-1-yl)-1-oxopropan-2-yl]oxyisoquinoline-1-carboxamide

N-methyl-5-[1-(2-methyl-4-quinazolin-4-ylpiperazin-1-yl)-1-oxopropan-2-yl]oxyisoquinoline-1-carboxamide (PubChem CID 143152197) has the molecular formula C27H28N6O3 and a molecular weight of 484.56 g/mol. Its IUPAC name is N-methyl-5-[1-(2-methyl-4-quinazolin-4-ylpiperazin-1-yl)-1-oxopropan-2-yl]oxyisoquinoline-1-carboxamide.

Molecular Properties

Compound NameN-methyl-5-[1-(2-methyl-4-quinazolin-4-ylpiperazin-1-yl)-1-oxopropan-2-yl]oxyisoquinoline-1-carboxamide
PubChem CID143152197
Molecular FormulaC27H28N6O3
Molecular Weight484.56 g/mol
Exact Mass484.22
IUPAC NameN-methyl-5-[1-(2-methyl-4-quinazolin-4-ylpiperazin-1-yl)-1-oxopropan-2-yl]oxyisoquinoline-1-carboxamide
SMILESCNC(=O)c1nccc2c(OC(C)C(=O)N3CCN(c4ncnc5ccccc45)CC3C)cccc12
InChIInChI=1S/C27H28N6O3/c1-17-15-32(25-21-7-4-5-9-22(21)30-16-31-25)13-14-33(17)27(35)18(2)36-23-10-6-8-20-19(23)11-12-29-24(20)26(34)28-3/h4-12,16-18H,13-15H2,1-3H3,(H,28,34)
InChIKeyITBBVEAVDYXHFO-UHFFFAOYSA-N
XLogP3.04
TPSA100.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-methyl-5-[1-(2-methyl-4-quinazolin-4-ylpiperazin-1-yl)-1-oxopropan-2-yl]oxyisoquinoline-1-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

5-[(2S)-1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]oxy-8-fluoro-N-methylisoquinoline-1-carboxamide
CID 45487395
4-methoxy-N-methyl-5-[(2S)-1-[(2R)-2-methyl-4-(1H-pyrrolo[3,2-c]pyridin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]oxypyridine-2-carboxamide
CID 45487325
1-methyl-4-quinazolin-4-ylpiperazine-2-carboxylic acid
CID 178170042
2-[2-methyl-1-(2-quinolin-5-yloxypropanoyl)piperidin-4-ylidene]-2-phenylacetonitrile
CID 70880164
1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(2-chloroquinolin-5-yl)oxypropan-1-one
CID 72615169
methyl 5-[1-(4-benzoyl-2-methylpiperazin-1-yl)-1-oxopropan-2-yl]oxyquinoline-2-carboxylate
CID 72615225
1-[4-(7-chloroquinazolin-4-yl)-2-methylpiperazin-1-yl]propan-1-one
CID 135188333
N-methyl-1-(1-quinazolin-4-ylpiperidin-3-yl)ethanamine
CID 63854555
1-[(2R)-4-[6-(2-methoxyphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-methylpropan-1-one
CID 93340843
N-(1-hydroxybutan-2-yl)-1-quinazolin-4-ylpiperidine-4-carboxamide
CID 110436378
methyl 3-methoxy-4-[1-[2-methyl-4-(6-methyl-2-pyridinyl)piperazin-1-yl]-1-oxopropan-2-yl]oxybenzoate
CID 143152172
1-(1-quinazolin-4-ylpiperidin-3-yl)ethanol
CID 133397903

Frequently Asked Questions

What is the IUPAC name of N-methyl-5-[1-(2-methyl-4-quinazolin-4-ylpiperazin-1-yl)-1-oxopropan-2-yl]oxyisoquinoline-1-carboxamide?
The IUPAC name of N-methyl-5-[1-(2-methyl-4-quinazolin-4-ylpiperazin-1-yl)-1-oxopropan-2-yl]oxyisoquinoline-1-carboxamide (CID 143152197) is N-methyl-5-[1-(2-methyl-4-quinazolin-4-ylpiperazin-1-yl)-1-oxopropan-2-yl]oxyisoquinoline-1-carboxamide.
What is the SMILES notation for N-methyl-5-[1-(2-methyl-4-quinazolin-4-ylpiperazin-1-yl)-1-oxopropan-2-yl]oxyisoquinoline-1-carboxamide?
The canonical SMILES for N-methyl-5-[1-(2-methyl-4-quinazolin-4-ylpiperazin-1-yl)-1-oxopropan-2-yl]oxyisoquinoline-1-carboxamide is CNC(=O)c1nccc2c(OC(C)C(=O)N3CCN(c4ncnc5ccccc45)CC3C)cccc12.
What is the InChIKey of N-methyl-5-[1-(2-methyl-4-quinazolin-4-ylpiperazin-1-yl)-1-oxopropan-2-yl]oxyisoquinoline-1-carboxamide?
The InChIKey is ITBBVEAVDYXHFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O3/c1-17-15-32(25-21-7-4-5-9-22(21)30-16-31-25)13-14-33(17)27(35)18(2)36-23-10-6-8-20-19(23)11-12-29-24(20)26(34)28-3/h4-12,16-18H,13-15H2,1-3H3,(H,28,34).
What are the key properties of N-methyl-5-[1-(2-methyl-4-quinazolin-4-ylpiperazin-1-yl)-1-oxopropan-2-yl]oxyisoquinoline-1-carboxamide?
N-methyl-5-[1-(2-methyl-4-quinazolin-4-ylpiperazin-1-yl)-1-oxopropan-2-yl]oxyisoquinoline-1-carboxamide has a molecular weight of 484.56 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-5-[1-(2-methyl-4-quinazolin-4-ylpiperazin-1-yl)-1-oxopropan-2-yl]oxyisoquinoline-1-carboxamide is sourced from PubChem (CID 143152197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).