23-pyrazolo[1,5-b]isoquinolin-2-yl-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

C31H17N3OS — CID 129040376

IUPAC23-pyrazolo[1,5-b]isoquinolin-2-yl-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
SMILESc1ccc2cn3nc(-n4c5cc6c(cc5c5c7ccccc7sc54)oc4ccccc46)cc3cc2c1
InChIInChI=1S/C31H17N3OS/c1-2-8-19-17-33-20(13-18(19)7-1)14-29(32-33)34-25-15-23-21-9-3-5-11-26(21)35-27(23)16-24(25)30-22-10-4-6-12-28(22)36-31(30)34/h1-17H
InChIKeyCYMQGONESJYORR-UHFFFAOYSA-N
MW479.56 g/mol
LogP8.70
Rot. Bonds1

About 23-pyrazolo[1,5-b]isoquinolin-2-yl-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-pyrazolo[1,5-b]isoquinolin-2-yl-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 129040376) has the molecular formula C31H17N3OS and a molecular weight of 479.56 g/mol. Its IUPAC name is 23-pyrazolo[1,5-b]isoquinolin-2-yl-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-pyrazolo[1,5-b]isoquinolin-2-yl-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 CID129040376
Molecular FormulaC31H17N3OS
Molecular Weight479.56 g/mol
Exact Mass479.11
IUPAC Name23-pyrazolo[1,5-b]isoquinolin-2-yl-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
SMILESc1ccc2cn3nc(-n4c5cc6c(cc5c5c7ccccc7sc54)oc4ccccc46)cc3cc2c1
InChIInChI=1S/C31H17N3OS/c1-2-8-19-17-33-20(13-18(19)7-1)14-29(32-33)34-25-15-23-21-9-3-5-11-26(21)35-27(23)16-24(25)30-22-10-4-6-12-28(22)36-31(30)34/h1-17H
InChIKeyCYMQGONESJYORR-UHFFFAOYSA-N
XLogP8.70
TPSA35.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.56
LogP ≤ 58.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 23-pyrazolo[1,5-b]isoquinolin-2-yl-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-pyrazolo[1,5-b]isoquinolin-2-yl-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-pyrazolo[1,5-b]isoquinolin-2-yl-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 129040376) is 23-pyrazolo[1,5-b]isoquinolin-2-yl-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-pyrazolo[1,5-b]isoquinolin-2-yl-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-pyrazolo[1,5-b]isoquinolin-2-yl-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 c1ccc2cn3nc(-n4c5cc6c(cc5c5c7ccccc7sc54)oc4ccccc46)cc3cc2c1.
What is the InChIKey of 23-pyrazolo[1,5-b]isoquinolin-2-yl-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 CYMQGONESJYORR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H17N3OS/c1-2-8-19-17-33-20(13-18(19)7-1)14-29(32-33)34-25-15-23-21-9-3-5-11-26(21)35-27(23)16-24(25)30-22-10-4-6-12-28(22)36-31(30)34/h1-17H.
What are the key properties of 23-pyrazolo[1,5-b]isoquinolin-2-yl-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-pyrazolo[1,5-b]isoquinolin-2-yl-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 479.56 g/mol, XLogP of 8.70, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 23-pyrazolo[1,5-b]isoquinolin-2-yl-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 129040376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).