1-[4-(1-oxa-3λ4-thiacyclohexa-3,5-dien-3-yl)-3-phenoxathiin-1-yl-1-phthalazin-1-yl-6-piperazin-1-yl-8-piperidin-1-yl-2-pteridin-2-yl-7H-purin-2-yl]-10H-phenoxazine

C56H48N14O3S2 — CID 141432630

IUPAC1-[4-(1-oxa-3λ4-thiacyclohexa-3,5-dien-3-yl)-3-phenoxathiin-1-yl-1-phthalazin-1-yl-6-piperazin-1-yl-8-piperidin-1-yl-2-pteridin-2-yl-7H-purin-2-yl]-10H-phenoxazine
SMILESC1=COCS(C23N=C(N4CCCCC4)NC2=C(N2CCNCC2)N(c2nncc4ccccc24)C(c2ncc4nccnc4n2)(c2cccc4c2Nc2ccccc2O4)N3c2cccc3c2Sc2ccccc2O3)=C1
InChIInChI=1S/C56H48N14O3S2/c1-8-27-68(28-9-1)54-63-49-52(67-29-25-57-26-30-67)69(51-37-14-3-2-13-36(37)33-61-66-51)55(53-60-34-40-50(64-53)59-24-23-58-40,38-15-10-20-44-47(38)62-39-16-4-5-18-42(39)72-44)70(56(49,65-54)75-32-12-31-71-35-75)41-17-11-21-45-48(41)74-46-22-7-6-19-43(46)73-45/h2-7,10-24,31-34,57,62H,1,8-9,25-30,35H2,(H,63,65)
InChIKeyXAMOENOCVDRPPS-UHFFFAOYSA-N
MW1029.23 g/mol
LogP9.44
Rot. Bonds6

About 1-[4-(1-oxa-3λ4-thiacyclohexa-3,5-dien-3-yl)-3-phenoxathiin-1-yl-1-phthalazin-1-yl-6-piperazin-1-yl-8-piperidin-1-yl-2-pteridin-2-yl-7H-purin-2-yl]-10H-phenoxazine

1-[4-(1-oxa-3λ4-thiacyclohexa-3,5-dien-3-yl)-3-phenoxathiin-1-yl-1-phthalazin-1-yl-6-piperazin-1-yl-8-piperidin-1-yl-2-pteridin-2-yl-7H-purin-2-yl]-10H-phenoxazine (PubChem CID 141432630) has the molecular formula C56H48N14O3S2 and a molecular weight of 1029.23 g/mol. Its IUPAC name is 1-[4-(1-oxa-3λ4-thiacyclohexa-3,5-dien-3-yl)-3-phenoxathiin-1-yl-1-phthalazin-1-yl-6-piperazin-1-yl-8-piperidin-1-yl-2-pteridin-2-yl-7H-purin-2-yl]-10H-phenoxazine.

Molecular Properties

Compound Name1-[4-(1-oxa-3λ4-thiacyclohexa-3,5-dien-3-yl)-3-phenoxathiin-1-yl-1-phthalazin-1-yl-6-piperazin-1-yl-8-piperidin-1-yl-2-pteridin-2-yl-7H-purin-2-yl]-10H-phenoxazine
PubChem CID141432630
Molecular FormulaC56H48N14O3S2
Molecular Weight1029.23 g/mol
Exact Mass1028.35
IUPAC Name1-[4-(1-oxa-3λ4-thiacyclohexa-3,5-dien-3-yl)-3-phenoxathiin-1-yl-1-phthalazin-1-yl-6-piperazin-1-yl-8-piperidin-1-yl-2-pteridin-2-yl-7H-purin-2-yl]-10H-phenoxazine
SMILESC1=COCS(C23N=C(N4CCCCC4)NC2=C(N2CCNCC2)N(c2nncc4ccccc24)C(c2ncc4nccnc4n2)(c2cccc4c2Nc2ccccc2O4)N3c2cccc3c2Sc2ccccc2O3)=C1
InChIInChI=1S/C56H48N14O3S2/c1-8-27-68(28-9-1)54-63-49-52(67-29-25-57-26-30-67)69(51-37-14-3-2-13-36(37)33-61-66-51)55(53-60-34-40-50(64-53)59-24-23-58-40,38-15-10-20-44-47(38)62-39-16-4-5-18-42(39)72-44)70(56(49,65-54)75-32-12-31-71-35-75)41-17-11-21-45-48(41)74-46-22-7-6-19-43(46)73-45/h2-7,10-24,31-34,57,62H,1,8-9,25-30,35H2,(H,63,65)
InChIKeyXAMOENOCVDRPPS-UHFFFAOYSA-N
XLogP9.44
TPSA166.44 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds6
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001029.23
LogP ≤ 59.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-[4-(1-oxa-3λ4-thiacyclohexa-3,5-dien-3-yl)-3-phenoxathiin-1-yl-1-phthalazin-1-yl-6-piperazin-1-yl-8-piperidin-1-yl-2-pteridin-2-yl-7H-purin-2-yl]-10H-phenoxazine with MolForge

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Related Compounds

cinnoline;3,4-dihydro-2H-chromene;3,4-dihydro-1H-isochromene;3,4-dihydro-1H-isothiochromene;3,4-dihydro-2H-thiochromene;ethane;1,8-naphthyridine;phthalazine;quinazoline;quinoxaline;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline
CID 158703795
cinnoline;3,4-dihydro-2H-pyrano[2,3-b]pyridine;3,4-dihydro-2H-thiopyrano[2,3-b]pyridine;ethane;isoquinoline;naphthalene;1,8-naphthyridine;phthalazine;quinazoline;quinoline;quinolizin-5-ium;quinoxaline;1,2,3,4-tetrahydro-1,8-naphthyridine
CID 158856994
3,4-dihydro-2H-1,4-benzothiazine;3,4-dihydro-2H-1,4-benzoxazine;3,4-dihydro-2H-chromene;3,4-dihydro-1H-isochromene;6,8-dihydro-5H-pyrano[3,4-b]pyridine;7,8-dihydro-5H-pyrano[4,3-b]pyridine;1,2,3,4-tetrahydro-1,5-naphthyridine;1,2,3,4-tetrahydro-1,8-naphthyridine;5,6,7,8-tetrahydro-1,6-naphthyridine;1,2,3,4-tetrahydroquinoline;5,6,7,8-tetrahydroquinoline
CID 158971770
cinnoline;3,4-dihydro-2H-chromene;6,7-dihydro-5H-cyclopenta[b]pyridine;3,4-dihydro-2H-thiochromene;ethane;1,8-naphthyridine;phthalazine;quinazoline;quinoxaline;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline
CID 159015259
cinnoline;3,4-dihydro-2H-pyrano[2,3-b]pyridine;3,4-dihydro-2H-thiochromene;ethane;isoquinoline;naphthalene;1,8-naphthyridine;phthalazine;quinazoline;quinoline;quinolizin-5-ium;quinoxaline;1,2,3,4-tetrahydroquinoline
CID 159308367
cinnoline;3,4-dihydro-1H-isochromene;3,4-dihydro-2H-pyrano[2,3-b]pyridine;3,4-dihydro-2H-thiochromene;ethane;isoquinoline;naphthalene;1,8-naphthyridine;phthalazine;quinazoline;quinoline;quinolizin-5-ium;quinoxaline;1,2,3,4-tetrahydroquinoline;5,6,7,8-tetrahydroquinoline
CID 160152811
3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;ethane;isoquinoline;4-methylpyridine;4-methylpyrimidine;2-methyl-1,3,5-triazine;5-methyl-1,2,4-triazine;quinazoline;quinoxaline;1,2,3,4-tetrahydroquinoline;5,6,7,8-tetrahydroquinoline
CID 162136779

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-oxa-3λ4-thiacyclohexa-3,5-dien-3-yl)-3-phenoxathiin-1-yl-1-phthalazin-1-yl-6-piperazin-1-yl-8-piperidin-1-yl-2-pteridin-2-yl-7H-purin-2-yl]-10H-phenoxazine?
The IUPAC name of 1-[4-(1-oxa-3λ4-thiacyclohexa-3,5-dien-3-yl)-3-phenoxathiin-1-yl-1-phthalazin-1-yl-6-piperazin-1-yl-8-piperidin-1-yl-2-pteridin-2-yl-7H-purin-2-yl]-10H-phenoxazine (CID 141432630) is 1-[4-(1-oxa-3λ4-thiacyclohexa-3,5-dien-3-yl)-3-phenoxathiin-1-yl-1-phthalazin-1-yl-6-piperazin-1-yl-8-piperidin-1-yl-2-pteridin-2-yl-7H-purin-2-yl]-10H-phenoxazine.
What is the SMILES notation for 1-[4-(1-oxa-3λ4-thiacyclohexa-3,5-dien-3-yl)-3-phenoxathiin-1-yl-1-phthalazin-1-yl-6-piperazin-1-yl-8-piperidin-1-yl-2-pteridin-2-yl-7H-purin-2-yl]-10H-phenoxazine?
The canonical SMILES for 1-[4-(1-oxa-3λ4-thiacyclohexa-3,5-dien-3-yl)-3-phenoxathiin-1-yl-1-phthalazin-1-yl-6-piperazin-1-yl-8-piperidin-1-yl-2-pteridin-2-yl-7H-purin-2-yl]-10H-phenoxazine is C1=COCS(C23N=C(N4CCCCC4)NC2=C(N2CCNCC2)N(c2nncc4ccccc24)C(c2ncc4nccnc4n2)(c2cccc4c2Nc2ccccc2O4)N3c2cccc3c2Sc2ccccc2O3)=C1.
What is the InChIKey of 1-[4-(1-oxa-3λ4-thiacyclohexa-3,5-dien-3-yl)-3-phenoxathiin-1-yl-1-phthalazin-1-yl-6-piperazin-1-yl-8-piperidin-1-yl-2-pteridin-2-yl-7H-purin-2-yl]-10H-phenoxazine?
The InChIKey is XAMOENOCVDRPPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H48N14O3S2/c1-8-27-68(28-9-1)54-63-49-52(67-29-25-57-26-30-67)69(51-37-14-3-2-13-36(37)33-61-66-51)55(53-60-34-40-50(64-53)59-24-23-58-40,38-15-10-20-44-47(38)62-39-16-4-5-18-42(39)72-44)70(56(49,65-54)75-32-12-31-71-35-75)41-17-11-21-45-48(41)74-46-22-7-6-19-43(46)73-45/h2-7,10-24,31-34,57,62H,1,8-9,25-30,35H2,(H,63,65).
What are the key properties of 1-[4-(1-oxa-3λ4-thiacyclohexa-3,5-dien-3-yl)-3-phenoxathiin-1-yl-1-phthalazin-1-yl-6-piperazin-1-yl-8-piperidin-1-yl-2-pteridin-2-yl-7H-purin-2-yl]-10H-phenoxazine?
1-[4-(1-oxa-3λ4-thiacyclohexa-3,5-dien-3-yl)-3-phenoxathiin-1-yl-1-phthalazin-1-yl-6-piperazin-1-yl-8-piperidin-1-yl-2-pteridin-2-yl-7H-purin-2-yl]-10H-phenoxazine has a molecular weight of 1029.23 g/mol, XLogP of 9.44, 6 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-oxa-3λ4-thiacyclohexa-3,5-dien-3-yl)-3-phenoxathiin-1-yl-1-phthalazin-1-yl-6-piperazin-1-yl-8-piperidin-1-yl-2-pteridin-2-yl-7H-purin-2-yl]-10H-phenoxazine is sourced from PubChem (CID 141432630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).