ethyl 10-hydroxy-9-(3-hydroxypropoxy)-6-(1-methylcyclopropyl)-2-oxo-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate

C23H29NO6 — CID 118285573

IUPACethyl 10-hydroxy-9-(3-hydroxypropoxy)-6-(1-methylcyclopropyl)-2-oxo-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate
SMILESCCOC(=O)C1=CN2C(CC1=O)c1cc(O)c(OCCCO)cc1CC2C1(C)CC1
InChIInChI=1S/C23H29NO6/c1-3-29-22(28)16-13-24-17(12-18(16)26)15-11-19(27)20(30-8-4-7-25)9-14(15)10-21(24)23(2)5-6-23/h9,11,13,17,21,25,27H,3-8,10,12H2,1-2H3
InChIKeyNRJXKVBLFQGESM-UHFFFAOYSA-N
MW415.49 g/mol
LogP2.64
Rot. Bonds7

About ethyl 10-hydroxy-9-(3-hydroxypropoxy)-6-(1-methylcyclopropyl)-2-oxo-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate

ethyl 10-hydroxy-9-(3-hydroxypropoxy)-6-(1-methylcyclopropyl)-2-oxo-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate (PubChem CID 118285573) has the molecular formula C23H29NO6 and a molecular weight of 415.49 g/mol. Its IUPAC name is ethyl 10-hydroxy-9-(3-hydroxypropoxy)-6-(1-methylcyclopropyl)-2-oxo-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate.

Molecular Properties

Compound Nameethyl 10-hydroxy-9-(3-hydroxypropoxy)-6-(1-methylcyclopropyl)-2-oxo-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate
PubChem CID118285573
Molecular FormulaC23H29NO6
Molecular Weight415.49 g/mol
Exact Mass415.20
IUPAC Nameethyl 10-hydroxy-9-(3-hydroxypropoxy)-6-(1-methylcyclopropyl)-2-oxo-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate
SMILESCCOC(=O)C1=CN2C(CC1=O)c1cc(O)c(OCCCO)cc1CC2C1(C)CC1
InChIInChI=1S/C23H29NO6/c1-3-29-22(28)16-13-24-17(12-18(16)26)15-11-19(27)20(30-8-4-7-25)9-14(15)10-21(24)23(2)5-6-23/h9,11,13,17,21,25,27H,3-8,10,12H2,1-2H3
InChIKeyNRJXKVBLFQGESM-UHFFFAOYSA-N
XLogP2.64
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 10-hydroxy-9-(3-hydroxypropoxy)-6-(1-methylcyclopropyl)-2-oxo-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate?
The IUPAC name of ethyl 10-hydroxy-9-(3-hydroxypropoxy)-6-(1-methylcyclopropyl)-2-oxo-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate (CID 118285573) is ethyl 10-hydroxy-9-(3-hydroxypropoxy)-6-(1-methylcyclopropyl)-2-oxo-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate.
What is the SMILES notation for ethyl 10-hydroxy-9-(3-hydroxypropoxy)-6-(1-methylcyclopropyl)-2-oxo-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate?
The canonical SMILES for ethyl 10-hydroxy-9-(3-hydroxypropoxy)-6-(1-methylcyclopropyl)-2-oxo-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate is CCOC(=O)C1=CN2C(CC1=O)c1cc(O)c(OCCCO)cc1CC2C1(C)CC1.
What is the InChIKey of ethyl 10-hydroxy-9-(3-hydroxypropoxy)-6-(1-methylcyclopropyl)-2-oxo-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate?
The InChIKey is NRJXKVBLFQGESM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO6/c1-3-29-22(28)16-13-24-17(12-18(16)26)15-11-19(27)20(30-8-4-7-25)9-14(15)10-21(24)23(2)5-6-23/h9,11,13,17,21,25,27H,3-8,10,12H2,1-2H3.
What are the key properties of ethyl 10-hydroxy-9-(3-hydroxypropoxy)-6-(1-methylcyclopropyl)-2-oxo-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate?
ethyl 10-hydroxy-9-(3-hydroxypropoxy)-6-(1-methylcyclopropyl)-2-oxo-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate has a molecular weight of 415.49 g/mol, XLogP of 2.64, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 10-hydroxy-9-(3-hydroxypropoxy)-6-(1-methylcyclopropyl)-2-oxo-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate is sourced from PubChem (CID 118285573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).