ethyl (6R)-10-chloro-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate

C23H28ClNO5 — CID 140879823

IUPACethyl (6R)-10-chloro-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
SMILESCCOC(=O)c1cn2c(cc1=O)-c1cc(Cl)c(OCCCOC)cc1C[C@@H]2C(C)C
InChIInChI=1S/C23H28ClNO5/c1-5-29-23(27)17-13-25-19(14(2)3)9-15-10-22(30-8-6-7-28-4)18(24)11-16(15)20(25)12-21(17)26/h10-14,19H,5-9H2,1-4H3/t19-/m1/s1
InChIKeyUHOZBPTVAOZZJK-LJQANCHMSA-N
MW433.93 g/mol
LogP4.51
Rot. Bonds8

About ethyl (6R)-10-chloro-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate

ethyl (6R)-10-chloro-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate (PubChem CID 140879823) has the molecular formula C23H28ClNO5 and a molecular weight of 433.93 g/mol. Its IUPAC name is ethyl (6R)-10-chloro-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate.

Molecular Properties

Compound Nameethyl (6R)-10-chloro-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
PubChem CID140879823
Molecular FormulaC23H28ClNO5
Molecular Weight433.93 g/mol
Exact Mass433.17
IUPAC Nameethyl (6R)-10-chloro-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
SMILESCCOC(=O)c1cn2c(cc1=O)-c1cc(Cl)c(OCCCOC)cc1C[C@@H]2C(C)C
InChIInChI=1S/C23H28ClNO5/c1-5-29-23(27)17-13-25-19(14(2)3)9-15-10-22(30-8-6-7-28-4)18(24)11-16(15)20(25)12-21(17)26/h10-14,19H,5-9H2,1-4H3/t19-/m1/s1
InChIKeyUHOZBPTVAOZZJK-LJQANCHMSA-N
XLogP4.51
TPSA66.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.93
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 10-chloro-9-(2-hydroxyethoxy)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 118284998
ethyl (6S)-10-methoxy-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 126538627
ethyl 10-chloro-9-[[3-(methoxymethyl)oxetan-3-yl]methoxy]-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 134223825
(E)-[amino-[[10-chloro-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carbonyl]amino]methylidene]-hydrazinylazanium
CID 144959402
ethyl 10-chloro-2-oxo-9-[(3R)-oxolan-3-yl]oxy-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 134224031
ethyl 10-chloro-9-(2-methoxyethoxy)-6-(methylsulfanylmethyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 121301642
10-fluoro-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 118251877
ethyl 10-bromo-9-hydroxy-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 150609901
9-(3-methoxypropoxy)-2-oxo-10-(2-phenoxyethoxy)-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 138672874
10-(1-hydroxycyclopropyl)-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 138672366
ethyl (6S)-1-fluoro-10-methoxy-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 140879831
(7S)-2-chloro-3-(3-methoxypropoxy)-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid
CID 139581881

Frequently Asked Questions

What is the IUPAC name of ethyl (6R)-10-chloro-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate?
The IUPAC name of ethyl (6R)-10-chloro-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate (CID 140879823) is ethyl (6R)-10-chloro-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate.
What is the SMILES notation for ethyl (6R)-10-chloro-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate?
The canonical SMILES for ethyl (6R)-10-chloro-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate is CCOC(=O)c1cn2c(cc1=O)-c1cc(Cl)c(OCCCOC)cc1C[C@@H]2C(C)C.
What is the InChIKey of ethyl (6R)-10-chloro-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate?
The InChIKey is UHOZBPTVAOZZJK-LJQANCHMSA-N. The full InChI is InChI=1S/C23H28ClNO5/c1-5-29-23(27)17-13-25-19(14(2)3)9-15-10-22(30-8-6-7-28-4)18(24)11-16(15)20(25)12-21(17)26/h10-14,19H,5-9H2,1-4H3/t19-/m1/s1.
What are the key properties of ethyl (6R)-10-chloro-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate?
ethyl (6R)-10-chloro-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate has a molecular weight of 433.93 g/mol, XLogP of 4.51, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6R)-10-chloro-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate is sourced from PubChem (CID 140879823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).