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

C22H27NO6 — CID 118285443

IUPACethyl 10-hydroxy-9-(2-hydroxyethoxy)-6-(1-methylcyclopropyl)-2-oxo-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate
SMILESCCOC(=O)C1=CN2C(CC1=O)c1cc(O)c(OCCO)cc1CC2C1(C)CC1
InChIInChI=1S/C22H27NO6/c1-3-28-21(27)15-12-23-16(11-17(15)25)14-10-18(26)19(29-7-6-24)8-13(14)9-20(23)22(2)4-5-22/h8,10,12,16,20,24,26H,3-7,9,11H2,1-2H3
InChIKeyAAOPNZWFWJOTEW-UHFFFAOYSA-N
MW401.46 g/mol
LogP2.25
Rot. Bonds6

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

ethyl 10-hydroxy-9-(2-hydroxyethoxy)-6-(1-methylcyclopropyl)-2-oxo-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate (PubChem CID 118285443) has the molecular formula C22H27NO6 and a molecular weight of 401.46 g/mol. Its IUPAC name is ethyl 10-hydroxy-9-(2-hydroxyethoxy)-6-(1-methylcyclopropyl)-2-oxo-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate.

Molecular Properties

Compound Nameethyl 10-hydroxy-9-(2-hydroxyethoxy)-6-(1-methylcyclopropyl)-2-oxo-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate
PubChem CID118285443
Molecular FormulaC22H27NO6
Molecular Weight401.46 g/mol
Exact Mass401.18
IUPAC Nameethyl 10-hydroxy-9-(2-hydroxyethoxy)-6-(1-methylcyclopropyl)-2-oxo-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate
SMILESCCOC(=O)C1=CN2C(CC1=O)c1cc(O)c(OCCO)cc1CC2C1(C)CC1
InChIInChI=1S/C22H27NO6/c1-3-28-21(27)15-12-23-16(11-17(15)25)14-10-18(26)19(29-7-6-24)8-13(14)9-20(23)22(2)4-5-22/h8,10,12,16,20,24,26H,3-7,9,11H2,1-2H3
InChIKeyAAOPNZWFWJOTEW-UHFFFAOYSA-N
XLogP2.25
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-(2-hydroxyethoxy)-6-(1-methylcyclopropyl)-2-oxo-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate?
The IUPAC name of ethyl 10-hydroxy-9-(2-hydroxyethoxy)-6-(1-methylcyclopropyl)-2-oxo-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate (CID 118285443) is ethyl 10-hydroxy-9-(2-hydroxyethoxy)-6-(1-methylcyclopropyl)-2-oxo-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate.
What is the SMILES notation for ethyl 10-hydroxy-9-(2-hydroxyethoxy)-6-(1-methylcyclopropyl)-2-oxo-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate?
The canonical SMILES for ethyl 10-hydroxy-9-(2-hydroxyethoxy)-6-(1-methylcyclopropyl)-2-oxo-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate is CCOC(=O)C1=CN2C(CC1=O)c1cc(O)c(OCCO)cc1CC2C1(C)CC1.
What is the InChIKey of ethyl 10-hydroxy-9-(2-hydroxyethoxy)-6-(1-methylcyclopropyl)-2-oxo-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate?
The InChIKey is AAOPNZWFWJOTEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO6/c1-3-28-21(27)15-12-23-16(11-17(15)25)14-10-18(26)19(29-7-6-24)8-13(14)9-20(23)22(2)4-5-22/h8,10,12,16,20,24,26H,3-7,9,11H2,1-2H3.
What are the key properties of ethyl 10-hydroxy-9-(2-hydroxyethoxy)-6-(1-methylcyclopropyl)-2-oxo-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate?
ethyl 10-hydroxy-9-(2-hydroxyethoxy)-6-(1-methylcyclopropyl)-2-oxo-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate has a molecular weight of 401.46 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 10-hydroxy-9-(2-hydroxyethoxy)-6-(1-methylcyclopropyl)-2-oxo-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate is sourced from PubChem (CID 118285443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).