10'-(4-quinolin-8-ylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,21'-14-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene]

C52H31N3O — CID 134351748

IUPAC10'-(4-quinolin-8-ylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,21'-14-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene]
SMILESc1ccc2c(c1)Oc1cc3c(cc1C21c2ccccc2-n2c4ccccc4c4cccc1c42)c1ccccc1n3-c1ccc(-c2cccc3cccnc23)cc1
InChIInChI=1S/C52H31N3O/c1-6-22-45-36(14-1)38-17-10-20-42-51(38)55(45)46-23-7-3-18-40(46)52(42)41-19-4-8-24-48(41)56-49-31-47-39(30-43(49)52)37-15-2-5-21-44(37)54(47)34-27-25-32(26-28-34)35-16-9-12-33-13-11-29-53-50(33)35/h1-31H
InChIKeyKCNVCRSYGYJJDK-UHFFFAOYSA-N
MW713.84 g/mol
LogP12.90
Rot. Bonds2

About 10'-(4-quinolin-8-ylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,21'-14-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene]

10'-(4-quinolin-8-ylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,21'-14-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene] (PubChem CID 134351748) has the molecular formula C52H31N3O and a molecular weight of 713.84 g/mol. Its IUPAC name is 10'-(4-quinolin-8-ylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,21'-14-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene].

Molecular Properties

Compound Name10'-(4-quinolin-8-ylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,21'-14-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene]
PubChem CID134351748
Molecular FormulaC52H31N3O
Molecular Weight713.84 g/mol
Exact Mass713.25
IUPAC Name10'-(4-quinolin-8-ylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,21'-14-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene]
SMILESc1ccc2c(c1)Oc1cc3c(cc1C21c2ccccc2-n2c4ccccc4c4cccc1c42)c1ccccc1n3-c1ccc(-c2cccc3cccnc23)cc1
InChIInChI=1S/C52H31N3O/c1-6-22-45-36(14-1)38-17-10-20-42-51(38)55(45)46-23-7-3-18-40(46)52(42)41-19-4-8-24-48(41)56-49-31-47-39(30-43(49)52)37-15-2-5-21-44(37)54(47)34-27-25-32(26-28-34)35-16-9-12-33-13-11-29-53-50(33)35/h1-31H
InChIKeyKCNVCRSYGYJJDK-UHFFFAOYSA-N
XLogP12.90
TPSA31.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.84
LogP ≤ 512.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 10'-(4-quinolin-8-ylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,21'-14-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene] with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10'-(4-quinolin-8-ylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,21'-14-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene]?
The IUPAC name of 10'-(4-quinolin-8-ylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,21'-14-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene] (CID 134351748) is 10'-(4-quinolin-8-ylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,21'-14-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene].
What is the SMILES notation for 10'-(4-quinolin-8-ylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,21'-14-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene]?
The canonical SMILES for 10'-(4-quinolin-8-ylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,21'-14-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene] is c1ccc2c(c1)Oc1cc3c(cc1C21c2ccccc2-n2c4ccccc4c4cccc1c42)c1ccccc1n3-c1ccc(-c2cccc3cccnc23)cc1.
What is the InChIKey of 10'-(4-quinolin-8-ylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,21'-14-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene]?
The InChIKey is KCNVCRSYGYJJDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H31N3O/c1-6-22-45-36(14-1)38-17-10-20-42-51(38)55(45)46-23-7-3-18-40(46)52(42)41-19-4-8-24-48(41)56-49-31-47-39(30-43(49)52)37-15-2-5-21-44(37)54(47)34-27-25-32(26-28-34)35-16-9-12-33-13-11-29-53-50(33)35/h1-31H.
What are the key properties of 10'-(4-quinolin-8-ylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,21'-14-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene]?
10'-(4-quinolin-8-ylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,21'-14-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene] has a molecular weight of 713.84 g/mol, XLogP of 12.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10'-(4-quinolin-8-ylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,21'-14-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene] is sourced from PubChem (CID 134351748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).