1-[(5,6-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)methyl]-4-pyridin-2-ylpiperazine

C21H27N3O3 — CID 12828463

IUPAC1-[(5,6-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)methyl]-4-pyridin-2-ylpiperazine
SMILESCOc1ccc2c(c1OC)CCOC2CN1CCN(c2ccccn2)CC1
InChIInChI=1S/C21H27N3O3/c1-25-18-7-6-16-17(21(18)26-2)8-14-27-19(16)15-23-10-12-24(13-11-23)20-5-3-4-9-22-20/h3-7,9,19H,8,10-15H2,1-2H3
InChIKeyHXGGMGZTPDJBNV-UHFFFAOYSA-N
MW369.47 g/mol
LogP2.53
Rot. Bonds5

About 1-[(5,6-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)methyl]-4-pyridin-2-ylpiperazine

1-[(5,6-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)methyl]-4-pyridin-2-ylpiperazine (PubChem CID 12828463) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is 1-[(5,6-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)methyl]-4-pyridin-2-ylpiperazine.

Molecular Properties

Compound Name1-[(5,6-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)methyl]-4-pyridin-2-ylpiperazine
PubChem CID12828463
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name1-[(5,6-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)methyl]-4-pyridin-2-ylpiperazine
SMILESCOc1ccc2c(c1OC)CCOC2CN1CCN(c2ccccn2)CC1
InChIInChI=1S/C21H27N3O3/c1-25-18-7-6-16-17(21(18)26-2)8-14-27-19(16)15-23-10-12-24(13-11-23)20-5-3-4-9-22-20/h3-7,9,19H,8,10-15H2,1-2H3
InChIKeyHXGGMGZTPDJBNV-UHFFFAOYSA-N
XLogP2.53
TPSA47.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(5,6-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)methyl]morpholine
CID 3053541
bis(1-[(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methyl]-4-pyridin-2-ylpiperazine);hydrate;dihydrochloride
CID 70488030
1-pyridin-2-yl-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 791258
1-methyl-4-[[3-(4-pyridin-2-ylpiperazin-1-yl)azetidin-1-yl]methyl]-6,7-dihydro-4H-pyrano[3,4-d]pyrazole
CID 126893466
2-(4-pyridin-2-ylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)ethanone;dihydrochloride
CID 28078
8-methoxy-5-(4-pyridin-2-ylpiperazin-1-yl)-1,2,3,4-tetrahydroisoquinoline
CID 82582998
1-(2-chloroethyl)-6,7-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepine
CID 54555454
1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-4-pyridin-2-ylpiperazine
CID 10131909
4-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]morpholine
CID 13345110
3-(4-pyridin-2-ylpiperazin-1-yl)propyl 3,4,5-trimethoxybenzoate;dihydrochloride
CID 13098063
5,6-dimethoxy-2-methyl-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-2,3-dihydro-1H-indole
CID 12746846
(3,4-dimethoxy-2-pyridinyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 166391089

Frequently Asked Questions

What is the IUPAC name of 1-[(5,6-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)methyl]-4-pyridin-2-ylpiperazine?
The IUPAC name of 1-[(5,6-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)methyl]-4-pyridin-2-ylpiperazine (CID 12828463) is 1-[(5,6-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)methyl]-4-pyridin-2-ylpiperazine.
What is the SMILES notation for 1-[(5,6-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)methyl]-4-pyridin-2-ylpiperazine?
The canonical SMILES for 1-[(5,6-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)methyl]-4-pyridin-2-ylpiperazine is COc1ccc2c(c1OC)CCOC2CN1CCN(c2ccccn2)CC1.
What is the InChIKey of 1-[(5,6-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)methyl]-4-pyridin-2-ylpiperazine?
The InChIKey is HXGGMGZTPDJBNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-25-18-7-6-16-17(21(18)26-2)8-14-27-19(16)15-23-10-12-24(13-11-23)20-5-3-4-9-22-20/h3-7,9,19H,8,10-15H2,1-2H3.
What are the key properties of 1-[(5,6-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)methyl]-4-pyridin-2-ylpiperazine?
1-[(5,6-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)methyl]-4-pyridin-2-ylpiperazine has a molecular weight of 369.47 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5,6-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)methyl]-4-pyridin-2-ylpiperazine is sourced from PubChem (CID 12828463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).