tert-butyl 6-[(6-chloro-3-pyridinyl)methyl]-4-oxobenzo[h]quinoline-1-carboxylate

C24H21ClN2O3 — CID 130441309

IUPACtert-butyl 6-[(6-chloro-3-pyridinyl)methyl]-4-oxobenzo[h]quinoline-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc(=O)c2cc(Cc3ccc(Cl)nc3)c3ccccc3c21
InChIInChI=1S/C24H21ClN2O3/c1-24(2,3)30-23(29)27-11-10-20(28)19-13-16(12-15-8-9-21(25)26-14-15)17-6-4-5-7-18(17)22(19)27/h4-11,13-14H,12H2,1-3H3
InChIKeyXCEPADKAAOGDHR-UHFFFAOYSA-N
MW420.90 g/mol
LogP5.58
Rot. Bonds2

About tert-butyl 6-[(6-chloro-3-pyridinyl)methyl]-4-oxobenzo[h]quinoline-1-carboxylate

tert-butyl 6-[(6-chloro-3-pyridinyl)methyl]-4-oxobenzo[h]quinoline-1-carboxylate (PubChem CID 130441309) has the molecular formula C24H21ClN2O3 and a molecular weight of 420.90 g/mol. Its IUPAC name is tert-butyl 6-[(6-chloro-3-pyridinyl)methyl]-4-oxobenzo[h]quinoline-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[(6-chloro-3-pyridinyl)methyl]-4-oxobenzo[h]quinoline-1-carboxylate
PubChem CID130441309
Molecular FormulaC24H21ClN2O3
Molecular Weight420.90 g/mol
Exact Mass420.12
IUPAC Nametert-butyl 6-[(6-chloro-3-pyridinyl)methyl]-4-oxobenzo[h]quinoline-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc(=O)c2cc(Cc3ccc(Cl)nc3)c3ccccc3c21
InChIInChI=1S/C24H21ClN2O3/c1-24(2,3)30-23(29)27-11-10-20(28)19-13-16(12-15-8-9-21(25)26-14-15)17-6-4-5-7-18(17)22(19)27/h4-11,13-14H,12H2,1-3H3
InChIKeyXCEPADKAAOGDHR-UHFFFAOYSA-N
XLogP5.58
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.90
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze tert-butyl 6-[(6-chloro-3-pyridinyl)methyl]-4-oxobenzo[h]quinoline-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-oxoquinoline-1-carboxylate
CID 71540334
tert-butyl 6-[(6-chloro-3-pyridinyl)methyl]-4-oxidobenzo[f]quinolin-4-ium-1-carboxylate
CID 130431364
methyl 4-[(6-chloro-3-pyridinyl)methyl]-1-methoxynaphthalene-2-carboxylate
CID 86677537
tert-butyl 7-chloropyrrolo[2,3-c]pyridine-1-carboxylate
CID 155294375
tert-butyl 5-chloropyrrolo[3,2-b]pyridine-1-carboxylate
CID 86689827
tert-butyl 7-methyl-5-phenylmethoxyindole-1-carboxylate
CID 58021003
tert-butyl 6-chloro-3-[(3,5-dimethoxyphenyl)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate
CID 146271375
tert-butyl 4-amino-4-[(6-chloro-3-pyridinyl)methylcarbamoyl]piperidine-1-carboxylate
CID 89263780
tert-butyl 4-bromo-7-phenylmethoxyindole-1-carboxylate
CID 171703218
6-[(6-chloro-3-pyridinyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]benzo[h]quinazolin-4-one
CID 46208126
tert-butyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]indole-1-carboxylate
CID 11719273
tert-butyl (3R)-4-[(6-chloro-3-pyridinyl)methyl]-3-methylpiperazine-1-carboxylate
CID 86329298

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[(6-chloro-3-pyridinyl)methyl]-4-oxobenzo[h]quinoline-1-carboxylate?
The IUPAC name of tert-butyl 6-[(6-chloro-3-pyridinyl)methyl]-4-oxobenzo[h]quinoline-1-carboxylate (CID 130441309) is tert-butyl 6-[(6-chloro-3-pyridinyl)methyl]-4-oxobenzo[h]quinoline-1-carboxylate.
What is the SMILES notation for tert-butyl 6-[(6-chloro-3-pyridinyl)methyl]-4-oxobenzo[h]quinoline-1-carboxylate?
The canonical SMILES for tert-butyl 6-[(6-chloro-3-pyridinyl)methyl]-4-oxobenzo[h]quinoline-1-carboxylate is CC(C)(C)OC(=O)n1ccc(=O)c2cc(Cc3ccc(Cl)nc3)c3ccccc3c21.
What is the InChIKey of tert-butyl 6-[(6-chloro-3-pyridinyl)methyl]-4-oxobenzo[h]quinoline-1-carboxylate?
The InChIKey is XCEPADKAAOGDHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2O3/c1-24(2,3)30-23(29)27-11-10-20(28)19-13-16(12-15-8-9-21(25)26-14-15)17-6-4-5-7-18(17)22(19)27/h4-11,13-14H,12H2,1-3H3.
What are the key properties of tert-butyl 6-[(6-chloro-3-pyridinyl)methyl]-4-oxobenzo[h]quinoline-1-carboxylate?
tert-butyl 6-[(6-chloro-3-pyridinyl)methyl]-4-oxobenzo[h]quinoline-1-carboxylate has a molecular weight of 420.90 g/mol, XLogP of 5.58, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[(6-chloro-3-pyridinyl)methyl]-4-oxobenzo[h]quinoline-1-carboxylate is sourced from PubChem (CID 130441309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).