2-phenyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)quinoline-4-carboxamide

C29H19N3OS — CID 4524436

IUPAC2-phenyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)quinoline-4-carboxamide
SMILESO=C(Nc1nc2c(cc3c4c(cccc42)CC3)s1)c1cc(-c2ccccc2)nc2ccccc12
InChIInChI=1S/C29H19N3OS/c33-28(22-16-24(17-7-2-1-3-8-17)30-23-12-5-4-10-20(22)23)32-29-31-27-21-11-6-9-18-13-14-19(26(18)21)15-25(27)34-29/h1-12,15-16H,13-14H2,(H,31,32,33)
InChIKeySEVFKPGVGNHKDJ-UHFFFAOYSA-N
MW457.56 g/mol
LogP7.02
Rot. Bonds3

About 2-phenyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)quinoline-4-carboxamide

2-phenyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)quinoline-4-carboxamide (PubChem CID 4524436) has the molecular formula C29H19N3OS and a molecular weight of 457.56 g/mol. Its IUPAC name is 2-phenyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)quinoline-4-carboxamide.

Molecular Properties

Compound Name2-phenyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)quinoline-4-carboxamide
PubChem CID4524436
Molecular FormulaC29H19N3OS
Molecular Weight457.56 g/mol
Exact Mass457.12
IUPAC Name2-phenyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)quinoline-4-carboxamide
SMILESO=C(Nc1nc2c(cc3c4c(cccc42)CC3)s1)c1cc(-c2ccccc2)nc2ccccc12
InChIInChI=1S/C29H19N3OS/c33-28(22-16-24(17-7-2-1-3-8-17)30-23-12-5-4-10-20(22)23)32-29-31-27-21-11-6-9-18-13-14-19(26(18)21)15-25(27)34-29/h1-12,15-16H,13-14H2,(H,31,32,33)
InChIKeySEVFKPGVGNHKDJ-UHFFFAOYSA-N
XLogP7.02
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.56
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-phenyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)quinoline-4-carboxamide with MolForge

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Related Compounds

2-(benzenesulfonamido)-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)benzamide
CID 121040698
N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)furan-2-carboxamide
CID 3641742
2-(4-methylphenyl)-N-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)quinoline-4-carboxamide
CID 2388075
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-phenylquinoline-4-carboxamide
CID 3252476
3,5-dimethoxy-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)benzamide
CID 4098299
2-(4-phenylphenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)quinoline-4-carboxamide
CID 3920428
N-(5-benzoyl-4-phenyl-1,3-thiazol-2-yl)-2-phenylquinoline-4-carboxamide
CID 4609567
1-(3,4-dichlorophenyl)-3-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)urea
CID 121080546
N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)quinoline-4-carboxamide
CID 4181016
5-(furan-2-yl)-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)-1,2-oxazole-3-carboxamide
CID 121082941
2-(5-chlorothiophen-2-yl)-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)acetamide
CID 41340489
2-phenyl-N-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)quinoline-4-carboxamide
CID 17497675

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)quinoline-4-carboxamide?
The IUPAC name of 2-phenyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)quinoline-4-carboxamide (CID 4524436) is 2-phenyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)quinoline-4-carboxamide.
What is the SMILES notation for 2-phenyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)quinoline-4-carboxamide?
The canonical SMILES for 2-phenyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)quinoline-4-carboxamide is O=C(Nc1nc2c(cc3c4c(cccc42)CC3)s1)c1cc(-c2ccccc2)nc2ccccc12.
What is the InChIKey of 2-phenyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)quinoline-4-carboxamide?
The InChIKey is SEVFKPGVGNHKDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19N3OS/c33-28(22-16-24(17-7-2-1-3-8-17)30-23-12-5-4-10-20(22)23)32-29-31-27-21-11-6-9-18-13-14-19(26(18)21)15-25(27)34-29/h1-12,15-16H,13-14H2,(H,31,32,33).
What are the key properties of 2-phenyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)quinoline-4-carboxamide?
2-phenyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)quinoline-4-carboxamide has a molecular weight of 457.56 g/mol, XLogP of 7.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)quinoline-4-carboxamide is sourced from PubChem (CID 4524436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).