10-phenyl-23-pyrazolo[1,5-b]isoquinolin-2-yl-15-thia-10,23-diazahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1(13),2,4,6,8,11,14(22),16,18,20-decaene

C37H22N4S — CID 129040375

IUPAC10-phenyl-23-pyrazolo[1,5-b]isoquinolin-2-yl-15-thia-10,23-diazahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1(13),2,4,6,8,11,14(22),16,18,20-decaene
SMILESc1ccc(-n2c3ccccc3c3cc4c(cc32)c2sc3ccccc3c2n4-c2cc3cc4ccccc4cn3n2)cc1
InChIInChI=1S/C37H22N4S/c1-2-12-25(13-3-1)40-31-16-8-6-14-27(31)29-20-33-30(21-32(29)40)37-36(28-15-7-9-17-34(28)42-37)41(33)35-19-26-18-23-10-4-5-11-24(23)22-39(26)38-35/h1-22H
InChIKeyAFFNOEZWYUPRIM-UHFFFAOYSA-N
MW554.68 g/mol
LogP9.90
Rot. Bonds2

About 10-phenyl-23-pyrazolo[1,5-b]isoquinolin-2-yl-15-thia-10,23-diazahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1(13),2,4,6,8,11,14(22),16,18,20-decaene

10-phenyl-23-pyrazolo[1,5-b]isoquinolin-2-yl-15-thia-10,23-diazahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1(13),2,4,6,8,11,14(22),16,18,20-decaene (PubChem CID 129040375) has the molecular formula C37H22N4S and a molecular weight of 554.68 g/mol. Its IUPAC name is 10-phenyl-23-pyrazolo[1,5-b]isoquinolin-2-yl-15-thia-10,23-diazahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1(13),2,4,6,8,11,14(22),16,18,20-decaene.

Molecular Properties

Compound Name10-phenyl-23-pyrazolo[1,5-b]isoquinolin-2-yl-15-thia-10,23-diazahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1(13),2,4,6,8,11,14(22),16,18,20-decaene
PubChem CID129040375
Molecular FormulaC37H22N4S
Molecular Weight554.68 g/mol
Exact Mass554.16
IUPAC Name10-phenyl-23-pyrazolo[1,5-b]isoquinolin-2-yl-15-thia-10,23-diazahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1(13),2,4,6,8,11,14(22),16,18,20-decaene
SMILESc1ccc(-n2c3ccccc3c3cc4c(cc32)c2sc3ccccc3c2n4-c2cc3cc4ccccc4cn3n2)cc1
InChIInChI=1S/C37H22N4S/c1-2-12-25(13-3-1)40-31-16-8-6-14-27(31)29-20-33-30(21-32(29)40)37-36(28-15-7-9-17-34(28)42-37)41(33)35-19-26-18-23-10-4-5-11-24(23)22-39(26)38-35/h1-22H
InChIKeyAFFNOEZWYUPRIM-UHFFFAOYSA-N
XLogP9.90
TPSA27.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.68
LogP ≤ 59.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 10-phenyl-23-pyrazolo[1,5-b]isoquinolin-2-yl-15-thia-10,23-diazahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1(13),2,4,6,8,11,14(22),16,18,20-decaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 10-phenyl-23-pyrazolo[1,5-b]isoquinolin-2-yl-15-thia-10,23-diazahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1(13),2,4,6,8,11,14(22),16,18,20-decaene?
The IUPAC name of 10-phenyl-23-pyrazolo[1,5-b]isoquinolin-2-yl-15-thia-10,23-diazahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1(13),2,4,6,8,11,14(22),16,18,20-decaene (CID 129040375) is 10-phenyl-23-pyrazolo[1,5-b]isoquinolin-2-yl-15-thia-10,23-diazahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1(13),2,4,6,8,11,14(22),16,18,20-decaene.
What is the SMILES notation for 10-phenyl-23-pyrazolo[1,5-b]isoquinolin-2-yl-15-thia-10,23-diazahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1(13),2,4,6,8,11,14(22),16,18,20-decaene?
The canonical SMILES for 10-phenyl-23-pyrazolo[1,5-b]isoquinolin-2-yl-15-thia-10,23-diazahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1(13),2,4,6,8,11,14(22),16,18,20-decaene is c1ccc(-n2c3ccccc3c3cc4c(cc32)c2sc3ccccc3c2n4-c2cc3cc4ccccc4cn3n2)cc1.
What is the InChIKey of 10-phenyl-23-pyrazolo[1,5-b]isoquinolin-2-yl-15-thia-10,23-diazahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1(13),2,4,6,8,11,14(22),16,18,20-decaene?
The InChIKey is AFFNOEZWYUPRIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H22N4S/c1-2-12-25(13-3-1)40-31-16-8-6-14-27(31)29-20-33-30(21-32(29)40)37-36(28-15-7-9-17-34(28)42-37)41(33)35-19-26-18-23-10-4-5-11-24(23)22-39(26)38-35/h1-22H.
What are the key properties of 10-phenyl-23-pyrazolo[1,5-b]isoquinolin-2-yl-15-thia-10,23-diazahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1(13),2,4,6,8,11,14(22),16,18,20-decaene?
10-phenyl-23-pyrazolo[1,5-b]isoquinolin-2-yl-15-thia-10,23-diazahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1(13),2,4,6,8,11,14(22),16,18,20-decaene has a molecular weight of 554.68 g/mol, XLogP of 9.90, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-phenyl-23-pyrazolo[1,5-b]isoquinolin-2-yl-15-thia-10,23-diazahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1(13),2,4,6,8,11,14(22),16,18,20-decaene is sourced from PubChem (CID 129040375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).