5-phenyl-8-(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][2,6]naphthyridin-6-one

C39H22N4OS — CID 146648002

IUPAC5-phenyl-8-(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][2,6]naphthyridin-6-one
SMILESO=c1c2cc(-n3c4ccccc4c4c5ccccc5c5c6ccccc6sc5c43)ncc2c2ncccc2n1-c1ccccc1
InChIInChI=1S/C39H22N4OS/c44-39-28-21-33(41-22-29(28)36-31(18-10-20-40-36)42(39)23-11-2-1-3-12-23)43-30-17-8-6-15-26(30)34-24-13-4-5-14-25(24)35-27-16-7-9-19-32(27)45-38(35)37(34)43/h1-22H
InChIKeyWTKKTQAGWXFRKK-UHFFFAOYSA-N
MW594.70 g/mol
LogP9.55
Rot. Bonds2

About 5-phenyl-8-(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][2,6]naphthyridin-6-one

5-phenyl-8-(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][2,6]naphthyridin-6-one (PubChem CID 146648002) has the molecular formula C39H22N4OS and a molecular weight of 594.70 g/mol. Its IUPAC name is 5-phenyl-8-(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][2,6]naphthyridin-6-one.

Molecular Properties

Compound Name5-phenyl-8-(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][2,6]naphthyridin-6-one
PubChem CID146648002
Molecular FormulaC39H22N4OS
Molecular Weight594.70 g/mol
Exact Mass594.15
IUPAC Name5-phenyl-8-(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][2,6]naphthyridin-6-one
SMILESO=c1c2cc(-n3c4ccccc4c4c5ccccc5c5c6ccccc6sc5c43)ncc2c2ncccc2n1-c1ccccc1
InChIInChI=1S/C39H22N4OS/c44-39-28-21-33(41-22-29(28)36-31(18-10-20-40-36)42(39)23-11-2-1-3-12-23)43-30-17-8-6-15-26(30)34-24-13-4-5-14-25(24)35-27-16-7-9-19-32(27)45-38(35)37(34)43/h1-22H
InChIKeyWTKKTQAGWXFRKK-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-8-(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][2,6]naphthyridin-6-one with MolForge

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Related Compounds

21-phenyl-9-pyridin-2-yl-18-thia-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118635006
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)benzo[c][1,5]naphthyridin-6-one;6-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)benzo[h][1,6]naphthyridin-5-one;9-(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)-1,10-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaen-19-one
CID 163997164
3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-24-thia-3,8-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene
CID 134361308
21-phenyl-9-pyridin-3-yl-18-thia-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118634998
3-dibenzothiophen-4-yl-24-phenyl-3,12,24-triazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1,4,6,8,10,12,14,16,18,20,22-undecaene
CID 122524205
9-dibenzothiophen-4-yl-18-phenyl-21-thia-9,18,23-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene
CID 138639291
24-[3-(3-phenylphenyl)phenyl]-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-undecaene
CID 155793719
21-(4-phenylphenyl)-9,18-dithia-7,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene
CID 138640606
24-[6-(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)naphthalen-2-yl]-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-undecaene
CID 129038150
24-phenanthro[9,10-c]pyridin-3-yl-9-phenyl-9,13,24-triazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11(16),12,14,18,20,22-undecaene
CID 164836837
3-(4,6-diphenyl-1,3,5-triazin-2-yl)-24-thia-3,8,12-triazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1,4(9),5,7,10,12,14,16,18,20,22-undecaene
CID 134361310
24-(3-phenylpyrido[3,2-h]quinoxalin-2-yl)-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-undecaene
CID 153158782

Frequently Asked Questions

What is the IUPAC name of 5-phenyl-8-(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][2,6]naphthyridin-6-one?
The IUPAC name of 5-phenyl-8-(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][2,6]naphthyridin-6-one (CID 146648002) is 5-phenyl-8-(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][2,6]naphthyridin-6-one.
What is the SMILES notation for 5-phenyl-8-(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][2,6]naphthyridin-6-one?
The canonical SMILES for 5-phenyl-8-(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][2,6]naphthyridin-6-one is O=c1c2cc(-n3c4ccccc4c4c5ccccc5c5c6ccccc6sc5c43)ncc2c2ncccc2n1-c1ccccc1.
What is the InChIKey of 5-phenyl-8-(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][2,6]naphthyridin-6-one?
The InChIKey is WTKKTQAGWXFRKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H22N4OS/c44-39-28-21-33(41-22-29(28)36-31(18-10-20-40-36)42(39)23-11-2-1-3-12-23)43-30-17-8-6-15-26(30)34-24-13-4-5-14-25(24)35-27-16-7-9-19-32(27)45-38(35)37(34)43/h1-22H.
What are the key properties of 5-phenyl-8-(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][2,6]naphthyridin-6-one?
5-phenyl-8-(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][2,6]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-8-(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][2,6]naphthyridin-6-one is sourced from PubChem (CID 146648002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).