6-tert-butyl-2-chloro-3-(3-methoxypropoxy)-8-methyl-10-oxo-5,6-dihydropyrido[1,2-h][1,7]naphthyridine-9-carboxylic acid

C22H27ClN2O5 — CID 138523971

IUPAC6-tert-butyl-2-chloro-3-(3-methoxypropoxy)-8-methyl-10-oxo-5,6-dihydropyrido[1,2-h][1,7]naphthyridine-9-carboxylic acid
SMILESCOCCCOc1cc2c(nc1Cl)-c1cc(=O)c(C(=O)O)c(C)n1C(C(C)(C)C)C2
InChIInChI=1S/C22H27ClN2O5/c1-12-18(21(27)28)15(26)11-14-19-13(10-17(25(12)14)22(2,3)4)9-16(20(23)24-19)30-8-6-7-29-5/h9,11,17H,6-8,10H2,1-5H3,(H,27,28)
InChIKeyDWDFLWFOAOFQGV-UHFFFAOYSA-N
MW434.92 g/mol
LogP4.13
Rot. Bonds6

About 6-tert-butyl-2-chloro-3-(3-methoxypropoxy)-8-methyl-10-oxo-5,6-dihydropyrido[1,2-h][1,7]naphthyridine-9-carboxylic acid

6-tert-butyl-2-chloro-3-(3-methoxypropoxy)-8-methyl-10-oxo-5,6-dihydropyrido[1,2-h][1,7]naphthyridine-9-carboxylic acid (PubChem CID 138523971) has the molecular formula C22H27ClN2O5 and a molecular weight of 434.92 g/mol. Its IUPAC name is 6-tert-butyl-2-chloro-3-(3-methoxypropoxy)-8-methyl-10-oxo-5,6-dihydropyrido[1,2-h][1,7]naphthyridine-9-carboxylic acid.

Molecular Properties

Compound Name6-tert-butyl-2-chloro-3-(3-methoxypropoxy)-8-methyl-10-oxo-5,6-dihydropyrido[1,2-h][1,7]naphthyridine-9-carboxylic acid
PubChem CID138523971
Molecular FormulaC22H27ClN2O5
Molecular Weight434.92 g/mol
Exact Mass434.16
IUPAC Name6-tert-butyl-2-chloro-3-(3-methoxypropoxy)-8-methyl-10-oxo-5,6-dihydropyrido[1,2-h][1,7]naphthyridine-9-carboxylic acid
SMILESCOCCCOc1cc2c(nc1Cl)-c1cc(=O)c(C(=O)O)c(C)n1C(C(C)(C)C)C2
InChIInChI=1S/C22H27ClN2O5/c1-12-18(21(27)28)15(26)11-14-19-13(10-17(25(12)14)22(2,3)4)9-16(20(23)24-19)30-8-6-7-29-5/h9,11,17H,6-8,10H2,1-5H3,(H,27,28)
InChIKeyDWDFLWFOAOFQGV-UHFFFAOYSA-N
XLogP4.13
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.92
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (6S)-6-tert-butyl-2-chloro-3-(3-methoxypropoxy)-10-oxo-5,6-dihydropyrido[1,2-h][1,7]naphthyridine-9-carboxylate
CID 138534419
ethyl 6-tert-butyl-2-chloro-3-(3-methoxypropoxy)-10-oxo-5,6-dihydropyrido[1,2-h][1,7]naphthyridine-9-carboxylate
CID 175051309
(10R)-10-tert-butyl-4-chloro-5-(3-methoxypropoxy)-14-oxo-8-oxa-3,11-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,12-pentaene-13-carboxylic acid
CID 139462193
(6S)-6-tert-butyl-2-chloro-3-(cyclopropylmethoxy)-10-oxo-5,6-dihydropyrido[1,2-h][1,7]naphthyridine-9-carboxylic acid
CID 138527645
ethyl (6R)-6-tert-butyl-2-chloro-3-(cyclopropylmethoxy)-10-oxo-5,6-dihydropyrido[1,2-h][1,7]naphthyridine-9-carboxylate
CID 138534424
6-tert-butyl-10-chloro-9-(3-methoxypropoxy)-3-pyrimidin-2-yl-6,7-dihydrobenzo[a]quinolizin-2-one
CID 139462475
6-tert-butyl-2-cyclopropyl-11-hydroxy-3-(3-methoxypropoxy)-10-oxo-5,6-dihydropyrido[1,2-h][1,7]naphthyridine-9-carboxylic acid
CID 155045543
methyl 9-chloro-8-(3-methoxypropoxy)-2-oxo-5-propan-2-yl-5,6-dihydro-1H-1,10-phenanthroline-3-carboxylate
CID 155766445
(6S)-6-tert-butyl-9-(3-methoxypropoxy)-10-(1-methylpyrazol-4-yl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 139328846
(6R)-6-tert-butyl-10-chloro-1-fluoro-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 134223959
2-methoxy-3-(3-methoxypropoxy)-10-oxo-6-propan-2-yl-5,6-dihydropyrido[1,2-h][1,7]naphthyridine-9-carboxylic acid
CID 139462144
(6S)-2-methoxy-3-(3-methoxypropoxy)-10-oxo-6-propan-2-yl-5,6-dihydropyrido[1,2-h][1,7]naphthyridine-9-carboxylic acid
CID 139462206

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-chloro-3-(3-methoxypropoxy)-8-methyl-10-oxo-5,6-dihydropyrido[1,2-h][1,7]naphthyridine-9-carboxylic acid?
The IUPAC name of 6-tert-butyl-2-chloro-3-(3-methoxypropoxy)-8-methyl-10-oxo-5,6-dihydropyrido[1,2-h][1,7]naphthyridine-9-carboxylic acid (CID 138523971) is 6-tert-butyl-2-chloro-3-(3-methoxypropoxy)-8-methyl-10-oxo-5,6-dihydropyrido[1,2-h][1,7]naphthyridine-9-carboxylic acid.
What is the SMILES notation for 6-tert-butyl-2-chloro-3-(3-methoxypropoxy)-8-methyl-10-oxo-5,6-dihydropyrido[1,2-h][1,7]naphthyridine-9-carboxylic acid?
The canonical SMILES for 6-tert-butyl-2-chloro-3-(3-methoxypropoxy)-8-methyl-10-oxo-5,6-dihydropyrido[1,2-h][1,7]naphthyridine-9-carboxylic acid is COCCCOc1cc2c(nc1Cl)-c1cc(=O)c(C(=O)O)c(C)n1C(C(C)(C)C)C2.
What is the InChIKey of 6-tert-butyl-2-chloro-3-(3-methoxypropoxy)-8-methyl-10-oxo-5,6-dihydropyrido[1,2-h][1,7]naphthyridine-9-carboxylic acid?
The InChIKey is DWDFLWFOAOFQGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O5/c1-12-18(21(27)28)15(26)11-14-19-13(10-17(25(12)14)22(2,3)4)9-16(20(23)24-19)30-8-6-7-29-5/h9,11,17H,6-8,10H2,1-5H3,(H,27,28).
What are the key properties of 6-tert-butyl-2-chloro-3-(3-methoxypropoxy)-8-methyl-10-oxo-5,6-dihydropyrido[1,2-h][1,7]naphthyridine-9-carboxylic acid?
6-tert-butyl-2-chloro-3-(3-methoxypropoxy)-8-methyl-10-oxo-5,6-dihydropyrido[1,2-h][1,7]naphthyridine-9-carboxylic acid has a molecular weight of 434.92 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-chloro-3-(3-methoxypropoxy)-8-methyl-10-oxo-5,6-dihydropyrido[1,2-h][1,7]naphthyridine-9-carboxylic acid is sourced from PubChem (CID 138523971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).