1-[3-hydroxy-3-[[4-(4-methoxyquinazolin-6-yl)piperazin-1-yl]methyl]azepan-1-yl]ethanone

C22H31N5O3 — CID 126894924

IUPAC1-[3-hydroxy-3-[[4-(4-methoxyquinazolin-6-yl)piperazin-1-yl]methyl]azepan-1-yl]ethanone
SMILESCOc1ncnc2ccc(N3CCN(CC4(O)CCCCN(C(C)=O)C4)CC3)cc12
InChIInChI=1S/C22H31N5O3/c1-17(28)27-8-4-3-7-22(29,15-27)14-25-9-11-26(12-10-25)18-5-6-20-19(13-18)21(30-2)24-16-23-20/h5-6,13,16,29H,3-4,7-12,14-15H2,1-2H3
InChIKeyNVHYVBLCTNDDRU-UHFFFAOYSA-N
MW413.52 g/mol
LogP1.52
Rot. Bonds4

About 1-[3-hydroxy-3-[[4-(4-methoxyquinazolin-6-yl)piperazin-1-yl]methyl]azepan-1-yl]ethanone

1-[3-hydroxy-3-[[4-(4-methoxyquinazolin-6-yl)piperazin-1-yl]methyl]azepan-1-yl]ethanone (PubChem CID 126894924) has the molecular formula C22H31N5O3 and a molecular weight of 413.52 g/mol. Its IUPAC name is 1-[3-hydroxy-3-[[4-(4-methoxyquinazolin-6-yl)piperazin-1-yl]methyl]azepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-hydroxy-3-[[4-(4-methoxyquinazolin-6-yl)piperazin-1-yl]methyl]azepan-1-yl]ethanone
PubChem CID126894924
Molecular FormulaC22H31N5O3
Molecular Weight413.52 g/mol
Exact Mass413.24
IUPAC Name1-[3-hydroxy-3-[[4-(4-methoxyquinazolin-6-yl)piperazin-1-yl]methyl]azepan-1-yl]ethanone
SMILESCOc1ncnc2ccc(N3CCN(CC4(O)CCCCN(C(C)=O)C4)CC3)cc12
InChIInChI=1S/C22H31N5O3/c1-17(28)27-8-4-3-7-22(29,15-27)14-25-9-11-26(12-10-25)18-5-6-20-19(13-18)21(30-2)24-16-23-20/h5-6,13,16,29H,3-4,7-12,14-15H2,1-2H3
InChIKeyNVHYVBLCTNDDRU-UHFFFAOYSA-N
XLogP1.52
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[3-hydroxy-3-[[4-(4-methoxyquinazolin-6-yl)piperazin-1-yl]methyl]azepan-1-yl]ethanone with MolForge

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Related Compounds

1-[[4-[4-(cyclopropylmethoxy)quinazolin-6-yl]piperazin-1-yl]methyl]cyclobutan-1-ol
CID 126896399
1-[3-[[4-(4-cyclobutyloxyquinazolin-6-yl)piperazin-1-yl]methyl]piperidin-1-yl]ethanone
CID 126895414
(3-methoxy-1-methylpyrazol-4-yl)-[4-(4-methoxyquinazolin-6-yl)piperazin-1-yl]methanone
CID 126894588
4-methoxy-6-[4-[(1-methylpiperidin-2-yl)methyl]piperazin-1-yl]quinazoline
CID 126894689
3-[[4-[4-(cyclopropylmethoxy)quinazolin-6-yl]piperazin-1-yl]methyl]oxan-3-ol
CID 126896397
1-[3-[[4-(4-pyrrolidin-1-ylquinazolin-6-yl)piperazin-1-yl]methyl]piperidin-1-yl]ethanone
CID 126896189
4-methoxy-6-[4-[2-(1-methylpiperidin-2-yl)ethyl]piperazin-1-yl]quinazoline
CID 126894851
[4-(4-methoxyquinazolin-6-yl)piperazin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 126894625
1-[3-[[4-[cyclopropyl-(6-methylpyrimidin-4-yl)amino]piperidin-1-yl]methyl]-3-hydroxyazepan-1-yl]ethanone
CID 126890732
4-methoxy-6-[4-(3-methylpyrazin-2-yl)piperazin-1-yl]quinazoline
CID 126894723
[4-(4-methoxyquinazolin-6-yl)piperazin-1-yl]-pyrazin-2-ylmethanone
CID 126894591
6-[4-(1,4-dioxepan-6-ylmethyl)piperazin-1-yl]-4-methoxyquinazoline
CID 126894882

Frequently Asked Questions

What is the IUPAC name of 1-[3-hydroxy-3-[[4-(4-methoxyquinazolin-6-yl)piperazin-1-yl]methyl]azepan-1-yl]ethanone?
The IUPAC name of 1-[3-hydroxy-3-[[4-(4-methoxyquinazolin-6-yl)piperazin-1-yl]methyl]azepan-1-yl]ethanone (CID 126894924) is 1-[3-hydroxy-3-[[4-(4-methoxyquinazolin-6-yl)piperazin-1-yl]methyl]azepan-1-yl]ethanone.
What is the SMILES notation for 1-[3-hydroxy-3-[[4-(4-methoxyquinazolin-6-yl)piperazin-1-yl]methyl]azepan-1-yl]ethanone?
The canonical SMILES for 1-[3-hydroxy-3-[[4-(4-methoxyquinazolin-6-yl)piperazin-1-yl]methyl]azepan-1-yl]ethanone is COc1ncnc2ccc(N3CCN(CC4(O)CCCCN(C(C)=O)C4)CC3)cc12.
What is the InChIKey of 1-[3-hydroxy-3-[[4-(4-methoxyquinazolin-6-yl)piperazin-1-yl]methyl]azepan-1-yl]ethanone?
The InChIKey is NVHYVBLCTNDDRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O3/c1-17(28)27-8-4-3-7-22(29,15-27)14-25-9-11-26(12-10-25)18-5-6-20-19(13-18)21(30-2)24-16-23-20/h5-6,13,16,29H,3-4,7-12,14-15H2,1-2H3.
What are the key properties of 1-[3-hydroxy-3-[[4-(4-methoxyquinazolin-6-yl)piperazin-1-yl]methyl]azepan-1-yl]ethanone?
1-[3-hydroxy-3-[[4-(4-methoxyquinazolin-6-yl)piperazin-1-yl]methyl]azepan-1-yl]ethanone has a molecular weight of 413.52 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-hydroxy-3-[[4-(4-methoxyquinazolin-6-yl)piperazin-1-yl]methyl]azepan-1-yl]ethanone is sourced from PubChem (CID 126894924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).