4-(5-piperazin-1-yl-9-oxa-14,16-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-12-yl)benzoic acid

C25H22N4O3 — CID 175461422

IUPAC4-(5-piperazin-1-yl-9-oxa-14,16-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-12-yl)benzoic acid
SMILESO=C(O)c1ccc(-c2c[nH]c3ncc4c(c23)OCc2cc(N3CCNCC3)ccc2-4)cc1
InChIInChI=1S/C25H22N4O3/c30-25(31)16-3-1-15(2-4-16)20-12-27-24-22(20)23-21(13-28-24)19-6-5-18(11-17(19)14-32-23)29-9-7-26-8-10-29/h1-6,11-13,26H,7-10,14H2,(H,27,28)(H,30,31)
InChIKeyMSWWEHLNVHQMMF-UHFFFAOYSA-N
MW426.48 g/mol
LogP3.90
Rot. Bonds3

About 4-(5-piperazin-1-yl-9-oxa-14,16-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-12-yl)benzoic acid

4-(5-piperazin-1-yl-9-oxa-14,16-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-12-yl)benzoic acid (PubChem CID 175461422) has the molecular formula C25H22N4O3 and a molecular weight of 426.48 g/mol. Its IUPAC name is 4-(5-piperazin-1-yl-9-oxa-14,16-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-12-yl)benzoic acid.

Molecular Properties

Compound Name4-(5-piperazin-1-yl-9-oxa-14,16-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-12-yl)benzoic acid
PubChem CID175461422
Molecular FormulaC25H22N4O3
Molecular Weight426.48 g/mol
Exact Mass426.17
IUPAC Name4-(5-piperazin-1-yl-9-oxa-14,16-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-12-yl)benzoic acid
SMILESO=C(O)c1ccc(-c2c[nH]c3ncc4c(c23)OCc2cc(N3CCNCC3)ccc2-4)cc1
InChIInChI=1S/C25H22N4O3/c30-25(31)16-3-1-15(2-4-16)20-12-27-24-22(20)23-21(13-28-24)19-6-5-18(11-17(19)14-32-23)29-9-7-26-8-10-29/h1-6,11-13,26H,7-10,14H2,(H,27,28)(H,30,31)
InChIKeyMSWWEHLNVHQMMF-UHFFFAOYSA-N
XLogP3.90
TPSA90.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-(5-piperazin-1-yl-9-oxa-14,16-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-12-yl)benzoic acid with MolForge

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Related Compounds

12-(3-fluoro-5-methoxyphenyl)-5-(4-methylpiperazin-1-yl)-9-oxa-14,16-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,10,12,15-heptaene
CID 175526644
4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid
CID 151646717
4-(1,4-diazepan-1-yl)pyridine-2-carboxylic acid
CID 61402818
[4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-morpholin-4-ylmethanone
CID 146274494
N,N-dimethyl-4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide
CID 146274386
1-(5-piperazin-1-yl-2-pyridinyl)ethanone
CID 79020099
[4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-piperidin-1-ylmethanone
CID 146274420
[3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-piperazin-1-ylmethanone
CID 141325162
ethane;1-(4-piperazin-1-ylphenyl)ethanone
CID 142085748
tert-butyl formate;2,2-dimethyl-1-[2-(4-piperazin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one
CID 158542724
piperazine;1-(6-piperazin-1-ylnaphthalen-2-yl)ethanone;hydrate
CID 159731714
1-(3,5-dihydro-2H-1,4-benzodioxepin-7-yl)piperazine
CID 20785253

Frequently Asked Questions

What is the IUPAC name of 4-(5-piperazin-1-yl-9-oxa-14,16-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-12-yl)benzoic acid?
The IUPAC name of 4-(5-piperazin-1-yl-9-oxa-14,16-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-12-yl)benzoic acid (CID 175461422) is 4-(5-piperazin-1-yl-9-oxa-14,16-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-12-yl)benzoic acid.
What is the SMILES notation for 4-(5-piperazin-1-yl-9-oxa-14,16-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-12-yl)benzoic acid?
The canonical SMILES for 4-(5-piperazin-1-yl-9-oxa-14,16-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-12-yl)benzoic acid is O=C(O)c1ccc(-c2c[nH]c3ncc4c(c23)OCc2cc(N3CCNCC3)ccc2-4)cc1.
What is the InChIKey of 4-(5-piperazin-1-yl-9-oxa-14,16-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-12-yl)benzoic acid?
The InChIKey is MSWWEHLNVHQMMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O3/c30-25(31)16-3-1-15(2-4-16)20-12-27-24-22(20)23-21(13-28-24)19-6-5-18(11-17(19)14-32-23)29-9-7-26-8-10-29/h1-6,11-13,26H,7-10,14H2,(H,27,28)(H,30,31).
What are the key properties of 4-(5-piperazin-1-yl-9-oxa-14,16-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-12-yl)benzoic acid?
4-(5-piperazin-1-yl-9-oxa-14,16-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-12-yl)benzoic acid has a molecular weight of 426.48 g/mol, XLogP of 3.90, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-piperazin-1-yl-9-oxa-14,16-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-12-yl)benzoic acid is sourced from PubChem (CID 175461422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).