3-[4-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-oxobutyl]-6,7-dimethoxyquinazolin-4-one

C26H28N4O5 — CID 55454448

IUPAC3-[4-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-oxobutyl]-6,7-dimethoxyquinazolin-4-one
SMILESCOc1cc2ncn(CCCC(=O)N3CCC(c4nc5ccccc5o4)CC3)c(=O)c2cc1OC
InChIInChI=1S/C26H28N4O5/c1-33-22-14-18-20(15-23(22)34-2)27-16-30(26(18)32)11-5-8-24(31)29-12-9-17(10-13-29)25-28-19-6-3-4-7-21(19)35-25/h3-4,6-7,14-17H,5,8-13H2,1-2H3
InChIKeyZOXJZCXENANXQP-UHFFFAOYSA-N
MW476.53 g/mol
LogP3.74
Rot. Bonds7

About 3-[4-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-oxobutyl]-6,7-dimethoxyquinazolin-4-one

3-[4-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-oxobutyl]-6,7-dimethoxyquinazolin-4-one (PubChem CID 55454448) has the molecular formula C26H28N4O5 and a molecular weight of 476.53 g/mol. Its IUPAC name is 3-[4-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-oxobutyl]-6,7-dimethoxyquinazolin-4-one.

Molecular Properties

Compound Name3-[4-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-oxobutyl]-6,7-dimethoxyquinazolin-4-one
PubChem CID55454448
Molecular FormulaC26H28N4O5
Molecular Weight476.53 g/mol
Exact Mass476.21
IUPAC Name3-[4-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-oxobutyl]-6,7-dimethoxyquinazolin-4-one
SMILESCOc1cc2ncn(CCCC(=O)N3CCC(c4nc5ccccc5o4)CC3)c(=O)c2cc1OC
InChIInChI=1S/C26H28N4O5/c1-33-22-14-18-20(15-23(22)34-2)27-16-30(26(18)32)11-5-8-24(31)29-12-9-17(10-13-29)25-28-19-6-3-4-7-21(19)35-25/h3-4,6-7,14-17H,5,8-13H2,1-2H3
InChIKeyZOXJZCXENANXQP-UHFFFAOYSA-N
XLogP3.74
TPSA99.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-[4-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-oxobutyl]-6,7-dimethoxyquinazolin-4-one with MolForge

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Related Compounds

6,7-dimethoxy-3-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]-4-oxobutyl]quinazolin-4-one
CID 55573970
1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 31187475
3-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-6,7-dimethoxyquinazolin-4-one
CID 39035249
6,7-dimethoxy-3-[4-[3-(methylamino)piperidin-1-yl]-4-oxobutyl]quinazolin-4-one
CID 119491763
3-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-oxopropyl]-6,7-dimethoxyquinazolin-4-one
CID 39309980
1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-(4-methylphenoxy)butan-1-one
CID 29360167
3-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]-4-oxobutyl]-6,7-dimethoxyquinazolin-4-one
CID 55587076
6,7-dimethoxy-3-[3-oxo-3-[(2R)-2-phenylmorpholin-4-yl]propyl]quinazolin-4-one
CID 51720774
6,7-dimethoxy-3-[3-oxo-3-(2-phenylmorpholin-4-yl)propyl]quinazolin-4-one
CID 45494783
1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(5-chloro-2-methoxyphenyl)ethanone
CID 24545076
2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 55410711
2-[4-[4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 55455609

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-oxobutyl]-6,7-dimethoxyquinazolin-4-one?
The IUPAC name of 3-[4-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-oxobutyl]-6,7-dimethoxyquinazolin-4-one (CID 55454448) is 3-[4-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-oxobutyl]-6,7-dimethoxyquinazolin-4-one.
What is the SMILES notation for 3-[4-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-oxobutyl]-6,7-dimethoxyquinazolin-4-one?
The canonical SMILES for 3-[4-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-oxobutyl]-6,7-dimethoxyquinazolin-4-one is COc1cc2ncn(CCCC(=O)N3CCC(c4nc5ccccc5o4)CC3)c(=O)c2cc1OC.
What is the InChIKey of 3-[4-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-oxobutyl]-6,7-dimethoxyquinazolin-4-one?
The InChIKey is ZOXJZCXENANXQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O5/c1-33-22-14-18-20(15-23(22)34-2)27-16-30(26(18)32)11-5-8-24(31)29-12-9-17(10-13-29)25-28-19-6-3-4-7-21(19)35-25/h3-4,6-7,14-17H,5,8-13H2,1-2H3.
What are the key properties of 3-[4-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-oxobutyl]-6,7-dimethoxyquinazolin-4-one?
3-[4-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-oxobutyl]-6,7-dimethoxyquinazolin-4-one has a molecular weight of 476.53 g/mol, XLogP of 3.74, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-oxobutyl]-6,7-dimethoxyquinazolin-4-one is sourced from PubChem (CID 55454448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).