[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(6-methoxy-2-methylquinolin-3-yl)methanone

C25H27N3O4 — CID 36939720

IUPAC[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(6-methoxy-2-methylquinolin-3-yl)methanone
SMILESCOc1ccc2nc(C)c(C(=O)N3CCN(Cc4ccc5c(c4)OCCO5)CC3)cc2c1
InChIInChI=1S/C25H27N3O4/c1-17-21(15-19-14-20(30-2)4-5-22(19)26-17)25(29)28-9-7-27(8-10-28)16-18-3-6-23-24(13-18)32-12-11-31-23/h3-6,13-15H,7-12,16H2,1-2H3
InChIKeyBBZHNVFJFYPIII-UHFFFAOYSA-N
MW433.51 g/mol
LogP3.28
Rot. Bonds4

About [4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(6-methoxy-2-methylquinolin-3-yl)methanone

[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(6-methoxy-2-methylquinolin-3-yl)methanone (PubChem CID 36939720) has the molecular formula C25H27N3O4 and a molecular weight of 433.51 g/mol. Its IUPAC name is [4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(6-methoxy-2-methylquinolin-3-yl)methanone.

Molecular Properties

Compound Name[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(6-methoxy-2-methylquinolin-3-yl)methanone
PubChem CID36939720
Molecular FormulaC25H27N3O4
Molecular Weight433.51 g/mol
Exact Mass433.20
IUPAC Name[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(6-methoxy-2-methylquinolin-3-yl)methanone
SMILESCOc1ccc2nc(C)c(C(=O)N3CCN(Cc4ccc5c(c4)OCCO5)CC3)cc2c1
InChIInChI=1S/C25H27N3O4/c1-17-21(15-19-14-20(30-2)4-5-22(19)26-17)25(29)28-9-7-27(8-10-28)16-18-3-6-23-24(13-18)32-12-11-31-23/h3-6,13-15H,7-12,16H2,1-2H3
InChIKeyBBZHNVFJFYPIII-UHFFFAOYSA-N
XLogP3.28
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(3,5-dimethoxy-4-methylphenyl)methanone
CID 31362141
[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 31361933
[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(3-methylthiophen-2-yl)methanone
CID 31637133
(2,5-dichlorophenyl)-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]methanone
CID 31637203
[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)methanone
CID 24620119
[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(3-ethoxy-4-methoxyphenyl)methanone
CID 31362194
[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-4-carbonyl]piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 46578887
[4-(7-methoxy-2-methylquinoline-3-carbonyl)piperazin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 55977388
4-(1,3-benzodioxol-5-ylmethyl)-N-[2-(4-methoxyphenyl)ethyl]piperazine-1-carboxamide
CID 94493911
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-hydroxy-3-methoxyphenyl)methanone
CID 17421616
[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-(6-methoxy-2-methylquinolin-3-yl)methanone
CID 43037207
[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-(5-methoxy-3-methyl-1-benzofuran-2-yl)methanone
CID 8968308

Frequently Asked Questions

What is the IUPAC name of [4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(6-methoxy-2-methylquinolin-3-yl)methanone?
The IUPAC name of [4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(6-methoxy-2-methylquinolin-3-yl)methanone (CID 36939720) is [4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(6-methoxy-2-methylquinolin-3-yl)methanone.
What is the SMILES notation for [4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(6-methoxy-2-methylquinolin-3-yl)methanone?
The canonical SMILES for [4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(6-methoxy-2-methylquinolin-3-yl)methanone is COc1ccc2nc(C)c(C(=O)N3CCN(Cc4ccc5c(c4)OCCO5)CC3)cc2c1.
What is the InChIKey of [4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(6-methoxy-2-methylquinolin-3-yl)methanone?
The InChIKey is BBZHNVFJFYPIII-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4/c1-17-21(15-19-14-20(30-2)4-5-22(19)26-17)25(29)28-9-7-27(8-10-28)16-18-3-6-23-24(13-18)32-12-11-31-23/h3-6,13-15H,7-12,16H2,1-2H3.
What are the key properties of [4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(6-methoxy-2-methylquinolin-3-yl)methanone?
[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(6-methoxy-2-methylquinolin-3-yl)methanone has a molecular weight of 433.51 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(6-methoxy-2-methylquinolin-3-yl)methanone is sourced from PubChem (CID 36939720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).