23-(3-pyrazolo[1,5-b]isoquinolin-2-ylphenyl)-10-oxa-21-thia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1(13),2,4,6,8,11,14(22),15,17,19-decaene

C37H21N3OS — CID 129040405

IUPAC23-(3-pyrazolo[1,5-b]isoquinolin-2-ylphenyl)-10-oxa-21-thia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1(13),2,4,6,8,11,14(22),15,17,19-decaene
SMILESc1cc(-c2cc3cc4ccccc4cn3n2)cc(-n2c3cc4c(cc3c3c5ccccc5sc32)oc2ccccc24)c1
InChIInChI=1S/C37H21N3OS/c1-2-9-24-21-39-26(16-22(24)8-1)18-31(38-39)23-10-7-11-25(17-23)40-32-19-29-27-12-3-5-14-33(27)41-34(29)20-30(32)36-28-13-4-6-15-35(28)42-37(36)40/h1-21H
InChIKeyZKEBNIZFHLKYLA-UHFFFAOYSA-N
MW555.66 g/mol
LogP10.37
Rot. Bonds2

About 23-(3-pyrazolo[1,5-b]isoquinolin-2-ylphenyl)-10-oxa-21-thia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1(13),2,4,6,8,11,14(22),15,17,19-decaene

23-(3-pyrazolo[1,5-b]isoquinolin-2-ylphenyl)-10-oxa-21-thia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1(13),2,4,6,8,11,14(22),15,17,19-decaene (PubChem CID 129040405) has the molecular formula C37H21N3OS and a molecular weight of 555.66 g/mol. Its IUPAC name is 23-(3-pyrazolo[1,5-b]isoquinolin-2-ylphenyl)-10-oxa-21-thia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1(13),2,4,6,8,11,14(22),15,17,19-decaene.

Molecular Properties

Compound Name23-(3-pyrazolo[1,5-b]isoquinolin-2-ylphenyl)-10-oxa-21-thia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1(13),2,4,6,8,11,14(22),15,17,19-decaene
PubChem CID129040405
Molecular FormulaC37H21N3OS
Molecular Weight555.66 g/mol
Exact Mass555.14
IUPAC Name23-(3-pyrazolo[1,5-b]isoquinolin-2-ylphenyl)-10-oxa-21-thia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1(13),2,4,6,8,11,14(22),15,17,19-decaene
SMILESc1cc(-c2cc3cc4ccccc4cn3n2)cc(-n2c3cc4c(cc3c3c5ccccc5sc32)oc2ccccc24)c1
InChIInChI=1S/C37H21N3OS/c1-2-9-24-21-39-26(16-22(24)8-1)18-31(38-39)23-10-7-11-25(17-23)40-32-19-29-27-12-3-5-14-33(27)41-34(29)20-30(32)36-28-13-4-6-15-35(28)42-37(36)40/h1-21H
InChIKeyZKEBNIZFHLKYLA-UHFFFAOYSA-N
XLogP10.37
TPSA35.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.66
LogP ≤ 510.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 23-(3-pyrazolo[1,5-b]isoquinolin-2-ylphenyl)-10-oxa-21-thia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1(13),2,4,6,8,11,14(22),15,17,19-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 23-(3-pyrazolo[1,5-b]isoquinolin-2-ylphenyl)-10-oxa-21-thia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1(13),2,4,6,8,11,14(22),15,17,19-decaene?
The IUPAC name of 23-(3-pyrazolo[1,5-b]isoquinolin-2-ylphenyl)-10-oxa-21-thia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1(13),2,4,6,8,11,14(22),15,17,19-decaene (CID 129040405) is 23-(3-pyrazolo[1,5-b]isoquinolin-2-ylphenyl)-10-oxa-21-thia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1(13),2,4,6,8,11,14(22),15,17,19-decaene.
What is the SMILES notation for 23-(3-pyrazolo[1,5-b]isoquinolin-2-ylphenyl)-10-oxa-21-thia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1(13),2,4,6,8,11,14(22),15,17,19-decaene?
The canonical SMILES for 23-(3-pyrazolo[1,5-b]isoquinolin-2-ylphenyl)-10-oxa-21-thia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1(13),2,4,6,8,11,14(22),15,17,19-decaene is c1cc(-c2cc3cc4ccccc4cn3n2)cc(-n2c3cc4c(cc3c3c5ccccc5sc32)oc2ccccc24)c1.
What is the InChIKey of 23-(3-pyrazolo[1,5-b]isoquinolin-2-ylphenyl)-10-oxa-21-thia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1(13),2,4,6,8,11,14(22),15,17,19-decaene?
The InChIKey is ZKEBNIZFHLKYLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H21N3OS/c1-2-9-24-21-39-26(16-22(24)8-1)18-31(38-39)23-10-7-11-25(17-23)40-32-19-29-27-12-3-5-14-33(27)41-34(29)20-30(32)36-28-13-4-6-15-35(28)42-37(36)40/h1-21H.
What are the key properties of 23-(3-pyrazolo[1,5-b]isoquinolin-2-ylphenyl)-10-oxa-21-thia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1(13),2,4,6,8,11,14(22),15,17,19-decaene?
23-(3-pyrazolo[1,5-b]isoquinolin-2-ylphenyl)-10-oxa-21-thia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1(13),2,4,6,8,11,14(22),15,17,19-decaene has a molecular weight of 555.66 g/mol, XLogP of 10.37, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 23-(3-pyrazolo[1,5-b]isoquinolin-2-ylphenyl)-10-oxa-21-thia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1(13),2,4,6,8,11,14(22),15,17,19-decaene is sourced from PubChem (CID 129040405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).