6-[4-[4-(2-methoxycyclohexa-1,3-dien-1-yl)piperazin-1-yl]butoxy]-1H-indazole

C22H30N4O2 — CID 68634914

IUPAC6-[4-[4-(2-methoxycyclohexa-1,3-dien-1-yl)piperazin-1-yl]butoxy]-1H-indazole
SMILESCOC1=C(N2CCN(CCCCOc3ccc4cn[nH]c4c3)CC2)CCC=C1
InChIInChI=1S/C22H30N4O2/c1-27-22-7-3-2-6-21(22)26-13-11-25(12-14-26)10-4-5-15-28-19-9-8-18-17-23-24-20(18)16-19/h3,7-9,16-17H,2,4-6,10-15H2,1H3,(H,23,24)
InChIKeyYZTQXJMVIOZBJW-UHFFFAOYSA-N
MW382.51 g/mol
LogP3.55
Rot. Bonds8

About 6-[4-[4-(2-methoxycyclohexa-1,3-dien-1-yl)piperazin-1-yl]butoxy]-1H-indazole

6-[4-[4-(2-methoxycyclohexa-1,3-dien-1-yl)piperazin-1-yl]butoxy]-1H-indazole (PubChem CID 68634914) has the molecular formula C22H30N4O2 and a molecular weight of 382.51 g/mol. Its IUPAC name is 6-[4-[4-(2-methoxycyclohexa-1,3-dien-1-yl)piperazin-1-yl]butoxy]-1H-indazole.

Molecular Properties

Compound Name6-[4-[4-(2-methoxycyclohexa-1,3-dien-1-yl)piperazin-1-yl]butoxy]-1H-indazole
PubChem CID68634914
Molecular FormulaC22H30N4O2
Molecular Weight382.51 g/mol
Exact Mass382.24
IUPAC Name6-[4-[4-(2-methoxycyclohexa-1,3-dien-1-yl)piperazin-1-yl]butoxy]-1H-indazole
SMILESCOC1=C(N2CCN(CCCCOc3ccc4cn[nH]c4c3)CC2)CCC=C1
InChIInChI=1S/C22H30N4O2/c1-27-22-7-3-2-6-21(22)26-13-11-25(12-14-26)10-4-5-15-28-19-9-8-18-17-23-24-20(18)16-19/h3,7-9,16-17H,2,4-6,10-15H2,1H3,(H,23,24)
InChIKeyYZTQXJMVIOZBJW-UHFFFAOYSA-N
XLogP3.55
TPSA53.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-(4-piperazin-1-ylbutoxy)-1H-indazole
CID 134443326
7-[4-(4-methylpiperazin-1-yl)butoxy]-1H-quinolin-2-one
CID 172693991
N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indazol-6-amine
CID 56597366
ethane;6-methoxy-1H-indazole
CID 144719676
7-(4-pyrrolidin-1-ylbutoxy)-1H-quinolin-2-one
CID 175845391
6-(cyclopropylmethoxy)-1H-indazole
CID 67778171
5-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butoxy]pyrazolo[1,5-a]pyridine
CID 25071067
1-[3-(2,3-dihydro-1H-inden-5-yloxy)propyl]-4-(4-methoxyphenyl)piperazine;hydrochloride
CID 45260980
7-[4-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]butoxy]-1H-quinolin-2-one
CID 10812321
4-[4-[6-(4-methoxyphenoxy)hexyl]piperazin-1-yl]-2,6-dipyridin-2-ylpyrimidine
CID 19894595
7-[4-[4-[2-[(Z)-prop-1-enyl]phenyl]piperazin-1-yl]butoxy]-1H-quinolin-2-one
CID 135231666
2-methoxy-7-(3-piperidin-1-ylpropoxy)quinazoline
CID 69089727

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-(2-methoxycyclohexa-1,3-dien-1-yl)piperazin-1-yl]butoxy]-1H-indazole?
The IUPAC name of 6-[4-[4-(2-methoxycyclohexa-1,3-dien-1-yl)piperazin-1-yl]butoxy]-1H-indazole (CID 68634914) is 6-[4-[4-(2-methoxycyclohexa-1,3-dien-1-yl)piperazin-1-yl]butoxy]-1H-indazole.
What is the SMILES notation for 6-[4-[4-(2-methoxycyclohexa-1,3-dien-1-yl)piperazin-1-yl]butoxy]-1H-indazole?
The canonical SMILES for 6-[4-[4-(2-methoxycyclohexa-1,3-dien-1-yl)piperazin-1-yl]butoxy]-1H-indazole is COC1=C(N2CCN(CCCCOc3ccc4cn[nH]c4c3)CC2)CCC=C1.
What is the InChIKey of 6-[4-[4-(2-methoxycyclohexa-1,3-dien-1-yl)piperazin-1-yl]butoxy]-1H-indazole?
The InChIKey is YZTQXJMVIOZBJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2/c1-27-22-7-3-2-6-21(22)26-13-11-25(12-14-26)10-4-5-15-28-19-9-8-18-17-23-24-20(18)16-19/h3,7-9,16-17H,2,4-6,10-15H2,1H3,(H,23,24).
What are the key properties of 6-[4-[4-(2-methoxycyclohexa-1,3-dien-1-yl)piperazin-1-yl]butoxy]-1H-indazole?
6-[4-[4-(2-methoxycyclohexa-1,3-dien-1-yl)piperazin-1-yl]butoxy]-1H-indazole has a molecular weight of 382.51 g/mol, XLogP of 3.55, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-(2-methoxycyclohexa-1,3-dien-1-yl)piperazin-1-yl]butoxy]-1H-indazole is sourced from PubChem (CID 68634914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).