5-phenyl-2-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)pyrimido[5,4-c]isoquinolin-6-one

C39H22N4OS — CID 146647109

IUPAC5-phenyl-2-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)pyrimido[5,4-c]isoquinolin-6-one
SMILESO=c1c2ccccc2c2nc(-n3c4ccccc4c4c5ccccc5c5c6ccccc6sc5c43)ncc2n1-c1ccccc1
InChIInChI=1S/C39H22N4OS/c44-38-27-17-7-6-16-26(27)35-31(42(38)23-12-2-1-3-13-23)22-40-39(41-35)43-30-20-10-8-18-28(30)33-24-14-4-5-15-25(24)34-29-19-9-11-21-32(29)45-37(34)36(33)43/h1-22H
InChIKeyCBLZIRRKVNTFQP-UHFFFAOYSA-N
MW594.70 g/mol
LogP9.55
Rot. Bonds2

About 5-phenyl-2-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)pyrimido[5,4-c]isoquinolin-6-one

5-phenyl-2-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)pyrimido[5,4-c]isoquinolin-6-one (PubChem CID 146647109) has the molecular formula C39H22N4OS and a molecular weight of 594.70 g/mol. Its IUPAC name is 5-phenyl-2-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)pyrimido[5,4-c]isoquinolin-6-one.

Molecular Properties

Compound Name5-phenyl-2-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)pyrimido[5,4-c]isoquinolin-6-one
PubChem CID146647109
Molecular FormulaC39H22N4OS
Molecular Weight594.70 g/mol
Exact Mass594.15
IUPAC Name5-phenyl-2-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)pyrimido[5,4-c]isoquinolin-6-one
SMILESO=c1c2ccccc2c2nc(-n3c4ccccc4c4c5ccccc5c5c6ccccc6sc5c43)ncc2n1-c1ccccc1
InChIInChI=1S/C39H22N4OS/c44-38-27-17-7-6-16-26(27)35-31(42(38)23-12-2-1-3-13-23)22-40-39(41-35)43-30-20-10-8-18-28(30)33-24-14-4-5-15-25(24)34-29-19-9-11-21-32(29)45-37(34)36(33)43/h1-22H
InChIKeyCBLZIRRKVNTFQP-UHFFFAOYSA-N
XLogP9.55
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.70
LogP ≤ 59.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 5-phenyl-2-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)pyrimido[5,4-c]isoquinolin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-phenyl-2-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)pyrimido[5,4-c]isoquinolin-6-one?
The IUPAC name of 5-phenyl-2-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)pyrimido[5,4-c]isoquinolin-6-one (CID 146647109) is 5-phenyl-2-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)pyrimido[5,4-c]isoquinolin-6-one.
What is the SMILES notation for 5-phenyl-2-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)pyrimido[5,4-c]isoquinolin-6-one?
The canonical SMILES for 5-phenyl-2-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)pyrimido[5,4-c]isoquinolin-6-one is O=c1c2ccccc2c2nc(-n3c4ccccc4c4c5ccccc5c5c6ccccc6sc5c43)ncc2n1-c1ccccc1.
What is the InChIKey of 5-phenyl-2-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)pyrimido[5,4-c]isoquinolin-6-one?
The InChIKey is CBLZIRRKVNTFQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H22N4OS/c44-38-27-17-7-6-16-26(27)35-31(42(38)23-12-2-1-3-13-23)22-40-39(41-35)43-30-20-10-8-18-28(30)33-24-14-4-5-15-25(24)34-29-19-9-11-21-32(29)45-37(34)36(33)43/h1-22H.
What are the key properties of 5-phenyl-2-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)pyrimido[5,4-c]isoquinolin-6-one?
5-phenyl-2-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)pyrimido[5,4-c]isoquinolin-6-one has a molecular weight of 594.70 g/mol, XLogP of 9.55, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-2-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)pyrimido[5,4-c]isoquinolin-6-one is sourced from PubChem (CID 146647109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).