tert-butyl 6-[(6-chloro-3-pyridinyl)methyl]-4-oxidobenzo[f]quinolin-4-ium-1-carboxylate

C24H21ClN2O3 — CID 130431364

IUPACtert-butyl 6-[(6-chloro-3-pyridinyl)methyl]-4-oxidobenzo[f]quinolin-4-ium-1-carboxylate
SMILESCC(C)(C)OC(=O)c1cc[n+]([O-])c2cc(Cc3ccc(Cl)nc3)c3ccccc3c12
InChIInChI=1S/C24H21ClN2O3/c1-24(2,3)30-23(28)19-10-11-27(29)20-13-16(12-15-8-9-21(25)26-14-15)17-6-4-5-7-18(17)22(19)20/h4-11,13-14H,12H2,1-3H3
InChIKeyGXKBZRWQRVTKHG-UHFFFAOYSA-N
MW420.90 g/mol
LogP5.22
Rot. Bonds3

About tert-butyl 6-[(6-chloro-3-pyridinyl)methyl]-4-oxidobenzo[f]quinolin-4-ium-1-carboxylate

tert-butyl 6-[(6-chloro-3-pyridinyl)methyl]-4-oxidobenzo[f]quinolin-4-ium-1-carboxylate (PubChem CID 130431364) 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-oxidobenzo[f]quinolin-4-ium-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[(6-chloro-3-pyridinyl)methyl]-4-oxidobenzo[f]quinolin-4-ium-1-carboxylate
PubChem CID130431364
Molecular FormulaC24H21ClN2O3
Molecular Weight420.90 g/mol
Exact Mass420.12
IUPAC Nametert-butyl 6-[(6-chloro-3-pyridinyl)methyl]-4-oxidobenzo[f]quinolin-4-ium-1-carboxylate
SMILESCC(C)(C)OC(=O)c1cc[n+]([O-])c2cc(Cc3ccc(Cl)nc3)c3ccccc3c12
InChIInChI=1S/C24H21ClN2O3/c1-24(2,3)30-23(28)19-10-11-27(29)20-13-16(12-15-8-9-21(25)26-14-15)17-6-4-5-7-18(17)22(19)20/h4-11,13-14H,12H2,1-3H3
InChIKeyGXKBZRWQRVTKHG-UHFFFAOYSA-N
XLogP5.22
TPSA66.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.90
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze tert-butyl 6-[(6-chloro-3-pyridinyl)methyl]-4-oxidobenzo[f]quinolin-4-ium-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-[(6-chloro-3-pyridinyl)methyl]-1-methoxynaphthalene-2-carboxylate
CID 86677537
tert-butyl 6-[(6-chloro-3-pyridinyl)methyl]-4-oxobenzo[h]quinoline-1-carboxylate
CID 130441309
4-[(6-chloro-3-pyridinyl)methyl]-N-cyclohexyl-1-methoxynaphthalene-2-carboxamide
CID 88874061
tert-butyl N-[2-[bis[(6-chloro-3-pyridinyl)methyl]amino]ethyl]carbamate
CID 87330988
tert-butyl phenanthrene-4-carboxylate
CID 86199772
tert-butyl 1-[(6-chloro-3-pyridinyl)methyl]cyclobutane-1-carboxylate
CID 154883606
2-chloro-5-[(2-methylpropan-2-yl)oxycarbonyl]pyridine-4-carboxylic acid
CID 52987939
tert-butyl 2-chloro-5-(methylcarbamoyl)pyridine-4-carboxylate
CID 167022667
4-[(6-chloro-3-pyridinyl)methyl]-1-fluoro-N-heptan-2-ylnaphthalene-2-carboxamide
CID 144891463
tert-butyl 3-(6-chloro-3-pyridinyl)prop-2-enoate
CID 91411013
tert-butyl N-[(6-chloro-3-pyridinyl)methyl]-N-(3-hydroxypropyl)carbamate
CID 86632446
4-[(6-chloro-3-pyridinyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-1-methoxynaphthalene-2-carboxamide;N-[(1S,2S)-2-hydroxycyclohexyl]-1-methoxy-4-[(6-methyl-3-pyridinyl)methyl]naphthalene-2-carboxamide
CID 161242138

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[(6-chloro-3-pyridinyl)methyl]-4-oxidobenzo[f]quinolin-4-ium-1-carboxylate?
The IUPAC name of tert-butyl 6-[(6-chloro-3-pyridinyl)methyl]-4-oxidobenzo[f]quinolin-4-ium-1-carboxylate (CID 130431364) is tert-butyl 6-[(6-chloro-3-pyridinyl)methyl]-4-oxidobenzo[f]quinolin-4-ium-1-carboxylate.
What is the SMILES notation for tert-butyl 6-[(6-chloro-3-pyridinyl)methyl]-4-oxidobenzo[f]quinolin-4-ium-1-carboxylate?
The canonical SMILES for tert-butyl 6-[(6-chloro-3-pyridinyl)methyl]-4-oxidobenzo[f]quinolin-4-ium-1-carboxylate is CC(C)(C)OC(=O)c1cc[n+]([O-])c2cc(Cc3ccc(Cl)nc3)c3ccccc3c12.
What is the InChIKey of tert-butyl 6-[(6-chloro-3-pyridinyl)methyl]-4-oxidobenzo[f]quinolin-4-ium-1-carboxylate?
The InChIKey is GXKBZRWQRVTKHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2O3/c1-24(2,3)30-23(28)19-10-11-27(29)20-13-16(12-15-8-9-21(25)26-14-15)17-6-4-5-7-18(17)22(19)20/h4-11,13-14H,12H2,1-3H3.
What are the key properties of tert-butyl 6-[(6-chloro-3-pyridinyl)methyl]-4-oxidobenzo[f]quinolin-4-ium-1-carboxylate?
tert-butyl 6-[(6-chloro-3-pyridinyl)methyl]-4-oxidobenzo[f]quinolin-4-ium-1-carboxylate has a molecular weight of 420.90 g/mol, XLogP of 5.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[(6-chloro-3-pyridinyl)methyl]-4-oxidobenzo[f]quinolin-4-ium-1-carboxylate is sourced from PubChem (CID 130431364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).