[2-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate

C30H25N3O3S — CID 23885710

IUPAC[2-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate
SMILESO=C(COC(=O)c1c2c(nc3ccccc13)CCCCC2)Nc1nc(-c2cccc3ccccc23)cs1
InChIInChI=1S/C30H25N3O3S/c34-27(33-30-32-26(18-37-30)21-14-8-10-19-9-4-5-11-20(19)21)17-36-29(35)28-22-12-2-1-3-15-24(22)31-25-16-7-6-13-23(25)28/h4-11,13-14,16,18H,1-3,12,15,17H2,(H,32,33,34)
InChIKeyWXJLWZZFMRAGQQ-UHFFFAOYSA-N
MW507.62 g/mol
LogP6.58
Rot. Bonds5

About [2-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate

[2-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate (PubChem CID 23885710) has the molecular formula C30H25N3O3S and a molecular weight of 507.62 g/mol. Its IUPAC name is [2-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate.

Molecular Properties

Compound Name[2-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate
PubChem CID23885710
Molecular FormulaC30H25N3O3S
Molecular Weight507.62 g/mol
Exact Mass507.16
IUPAC Name[2-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate
SMILESO=C(COC(=O)c1c2c(nc3ccccc13)CCCCC2)Nc1nc(-c2cccc3ccccc23)cs1
InChIInChI=1S/C30H25N3O3S/c34-27(33-30-32-26(18-37-30)21-14-8-10-19-9-4-5-11-20(19)21)17-36-29(35)28-22-12-2-1-3-15-24(22)31-25-16-7-6-13-23(25)28/h4-11,13-14,16,18H,1-3,12,15,17H2,(H,32,33,34)
InChIKeyWXJLWZZFMRAGQQ-UHFFFAOYSA-N
XLogP6.58
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.62
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 23742463
[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 23941763
[2-(2-methylanilino)-2-oxoethyl] 6,7,8,9,10,11-hexahydrocycloocta[b]quinoline-12-carboxylate
CID 23829628
[2-(2-chloroanilino)-2-oxoethyl] 6,7,8,9,10,11-hexahydrocycloocta[b]quinoline-12-carboxylate
CID 23771581
[2-oxo-2-(2-phenylanilino)ethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 16533544
[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23859864
[2-oxo-2-(propan-2-ylamino)ethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2626930
[2-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23887716
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate
CID 7300487
[2-(4-fluoroanilino)-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2335607
[2-(4-chloroanilino)-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2335128
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate
CID 7628098

Frequently Asked Questions

What is the IUPAC name of [2-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate?
The IUPAC name of [2-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate (CID 23885710) is [2-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate.
What is the SMILES notation for [2-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate?
The canonical SMILES for [2-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate is O=C(COC(=O)c1c2c(nc3ccccc13)CCCCC2)Nc1nc(-c2cccc3ccccc23)cs1.
What is the InChIKey of [2-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate?
The InChIKey is WXJLWZZFMRAGQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N3O3S/c34-27(33-30-32-26(18-37-30)21-14-8-10-19-9-4-5-11-20(19)21)17-36-29(35)28-22-12-2-1-3-15-24(22)31-25-16-7-6-13-23(25)28/h4-11,13-14,16,18H,1-3,12,15,17H2,(H,32,33,34).
What are the key properties of [2-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate?
[2-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate has a molecular weight of 507.62 g/mol, XLogP of 6.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate is sourced from PubChem (CID 23885710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).