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)pyrido[3,2-c][1,5]naphthyridin-6-one

C39H22N4OS — CID 146647114

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)pyrido[3,2-c][1,5]naphthyridin-6-one
SMILESO=c1c2cccnc2c2nc(-n3c4ccccc4c4c5ccccc5c5c6ccccc6sc5c43)ccc2n1-c1ccccc1
InChIInChI=1S/C39H22N4OS/c44-39-28-17-10-22-40-35(28)36-30(42(39)23-11-2-1-3-12-23)20-21-32(41-36)43-29-18-8-6-15-26(29)33-24-13-4-5-14-25(24)34-27-16-7-9-19-31(27)45-38(34)37(33)43/h1-22H
InChIKeyVXOHZKSJPVQGIH-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)pyrido[3,2-c][1,5]naphthyridin-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)pyrido[3,2-c][1,5]naphthyridin-6-one (PubChem CID 146647114) 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)pyrido[3,2-c][1,5]naphthyridin-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)pyrido[3,2-c][1,5]naphthyridin-6-one
PubChem CID146647114
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)pyrido[3,2-c][1,5]naphthyridin-6-one
SMILESO=c1c2cccnc2c2nc(-n3c4ccccc4c4c5ccccc5c5c6ccccc6sc5c43)ccc2n1-c1ccccc1
InChIInChI=1S/C39H22N4OS/c44-39-28-17-10-22-40-35(28)36-30(42(39)23-11-2-1-3-12-23)20-21-32(41-36)43-29-18-8-6-15-26(29)33-24-13-4-5-14-25(24)34-27-16-7-9-19-31(27)45-38(34)37(33)43/h1-22H
InChIKeyVXOHZKSJPVQGIH-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)pyrido[3,2-c][1,5]naphthyridin-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)pyrido[3,2-c][1,5]naphthyridin-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)pyrido[3,2-c][1,5]naphthyridin-6-one (CID 146647114) 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)pyrido[3,2-c][1,5]naphthyridin-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)pyrido[3,2-c][1,5]naphthyridin-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)pyrido[3,2-c][1,5]naphthyridin-6-one is O=c1c2cccnc2c2nc(-n3c4ccccc4c4c5ccccc5c5c6ccccc6sc5c43)ccc2n1-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)pyrido[3,2-c][1,5]naphthyridin-6-one?
The InChIKey is VXOHZKSJPVQGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H22N4OS/c44-39-28-17-10-22-40-35(28)36-30(42(39)23-11-2-1-3-12-23)20-21-32(41-36)43-29-18-8-6-15-26(29)33-24-13-4-5-14-25(24)34-27-16-7-9-19-31(27)45-38(34)37(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)pyrido[3,2-c][1,5]naphthyridin-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)pyrido[3,2-c][1,5]naphthyridin-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)pyrido[3,2-c][1,5]naphthyridin-6-one is sourced from PubChem (CID 146647114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).