ethyl (6S)-6-tert-butyl-2-chloro-3-(3-methoxypropoxy)-10-oxo-5,6-dihydropyrido[1,2-h][1,7]naphthyridine-9-carboxylate

C23H29ClN2O5 — CID 138534419

IUPACethyl (6S)-6-tert-butyl-2-chloro-3-(3-methoxypropoxy)-10-oxo-5,6-dihydropyrido[1,2-h][1,7]naphthyridine-9-carboxylate
SMILESCCOC(=O)c1cn2c(cc1=O)-c1nc(Cl)c(OCCCOC)cc1C[C@H]2C(C)(C)C
InChIInChI=1S/C23H29ClN2O5/c1-6-30-22(28)15-13-26-16(12-17(15)27)20-14(11-19(26)23(2,3)4)10-18(21(24)25-20)31-9-7-8-29-5/h10,12-13,19H,6-9,11H2,1-5H3/t19-/m0/s1
InChIKeyVSIVJTJBNNOUHX-IBGZPJMESA-N
MW448.95 g/mol
LogP4.30
Rot. Bonds7

About ethyl (6S)-6-tert-butyl-2-chloro-3-(3-methoxypropoxy)-10-oxo-5,6-dihydropyrido[1,2-h][1,7]naphthyridine-9-carboxylate

ethyl (6S)-6-tert-butyl-2-chloro-3-(3-methoxypropoxy)-10-oxo-5,6-dihydropyrido[1,2-h][1,7]naphthyridine-9-carboxylate (PubChem CID 138534419) has the molecular formula C23H29ClN2O5 and a molecular weight of 448.95 g/mol. Its IUPAC name is ethyl (6S)-6-tert-butyl-2-chloro-3-(3-methoxypropoxy)-10-oxo-5,6-dihydropyrido[1,2-h][1,7]naphthyridine-9-carboxylate.

Molecular Properties

Compound Nameethyl (6S)-6-tert-butyl-2-chloro-3-(3-methoxypropoxy)-10-oxo-5,6-dihydropyrido[1,2-h][1,7]naphthyridine-9-carboxylate
PubChem CID138534419
Molecular FormulaC23H29ClN2O5
Molecular Weight448.95 g/mol
Exact Mass448.18
IUPAC Nameethyl (6S)-6-tert-butyl-2-chloro-3-(3-methoxypropoxy)-10-oxo-5,6-dihydropyrido[1,2-h][1,7]naphthyridine-9-carboxylate
SMILESCCOC(=O)c1cn2c(cc1=O)-c1nc(Cl)c(OCCCOC)cc1C[C@H]2C(C)(C)C
InChIInChI=1S/C23H29ClN2O5/c1-6-30-22(28)15-13-26-16(12-17(15)27)20-14(11-19(26)23(2,3)4)10-18(21(24)25-20)31-9-7-8-29-5/h10,12-13,19H,6-9,11H2,1-5H3/t19-/m0/s1
InChIKeyVSIVJTJBNNOUHX-IBGZPJMESA-N
XLogP4.30
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.95
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of ethyl (6S)-6-tert-butyl-2-chloro-3-(3-methoxypropoxy)-10-oxo-5,6-dihydropyrido[1,2-h][1,7]naphthyridine-9-carboxylate?
The IUPAC name of 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) is ethyl (6S)-6-tert-butyl-2-chloro-3-(3-methoxypropoxy)-10-oxo-5,6-dihydropyrido[1,2-h][1,7]naphthyridine-9-carboxylate.
What is the SMILES notation for ethyl (6S)-6-tert-butyl-2-chloro-3-(3-methoxypropoxy)-10-oxo-5,6-dihydropyrido[1,2-h][1,7]naphthyridine-9-carboxylate?
The canonical SMILES for ethyl (6S)-6-tert-butyl-2-chloro-3-(3-methoxypropoxy)-10-oxo-5,6-dihydropyrido[1,2-h][1,7]naphthyridine-9-carboxylate is CCOC(=O)c1cn2c(cc1=O)-c1nc(Cl)c(OCCCOC)cc1C[C@H]2C(C)(C)C.
What is the InChIKey of ethyl (6S)-6-tert-butyl-2-chloro-3-(3-methoxypropoxy)-10-oxo-5,6-dihydropyrido[1,2-h][1,7]naphthyridine-9-carboxylate?
The InChIKey is VSIVJTJBNNOUHX-IBGZPJMESA-N. The full InChI is InChI=1S/C23H29ClN2O5/c1-6-30-22(28)15-13-26-16(12-17(15)27)20-14(11-19(26)23(2,3)4)10-18(21(24)25-20)31-9-7-8-29-5/h10,12-13,19H,6-9,11H2,1-5H3/t19-/m0/s1.
What are the key properties of ethyl (6S)-6-tert-butyl-2-chloro-3-(3-methoxypropoxy)-10-oxo-5,6-dihydropyrido[1,2-h][1,7]naphthyridine-9-carboxylate?
ethyl (6S)-6-tert-butyl-2-chloro-3-(3-methoxypropoxy)-10-oxo-5,6-dihydropyrido[1,2-h][1,7]naphthyridine-9-carboxylate has a molecular weight of 448.95 g/mol, XLogP of 4.30, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6S)-6-tert-butyl-2-chloro-3-(3-methoxypropoxy)-10-oxo-5,6-dihydropyrido[1,2-h][1,7]naphthyridine-9-carboxylate is sourced from PubChem (CID 138534419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).