ethyl 10-methoxy-2-oxo-9-(3-phenylpropyl)-6-propan-2-yl-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate

C29H35NO4 — CID 134425723

IUPACethyl 10-methoxy-2-oxo-9-(3-phenylpropyl)-6-propan-2-yl-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate
SMILESCCOC(=O)C1=CN2C(CC1=O)c1cc(OC)c(CCCc3ccccc3)cc1CC2C(C)C
InChIInChI=1S/C29H35NO4/c1-5-34-29(32)24-18-30-25(19(2)3)15-22-14-21(13-9-12-20-10-7-6-8-11-20)28(33-4)16-23(22)26(30)17-27(24)31/h6-8,10-11,14,16,18-19,25-26H,5,9,12-13,15,17H2,1-4H3
InChIKeyWKYTUVOEMQZHPY-UHFFFAOYSA-N
MW461.60 g/mol
LogP5.21
Rot. Bonds8

About ethyl 10-methoxy-2-oxo-9-(3-phenylpropyl)-6-propan-2-yl-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate

ethyl 10-methoxy-2-oxo-9-(3-phenylpropyl)-6-propan-2-yl-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate (PubChem CID 134425723) has the molecular formula C29H35NO4 and a molecular weight of 461.60 g/mol. Its IUPAC name is ethyl 10-methoxy-2-oxo-9-(3-phenylpropyl)-6-propan-2-yl-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate.

Molecular Properties

Compound Nameethyl 10-methoxy-2-oxo-9-(3-phenylpropyl)-6-propan-2-yl-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate
PubChem CID134425723
Molecular FormulaC29H35NO4
Molecular Weight461.60 g/mol
Exact Mass461.26
IUPAC Nameethyl 10-methoxy-2-oxo-9-(3-phenylpropyl)-6-propan-2-yl-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate
SMILESCCOC(=O)C1=CN2C(CC1=O)c1cc(OC)c(CCCc3ccccc3)cc1CC2C(C)C
InChIInChI=1S/C29H35NO4/c1-5-34-29(32)24-18-30-25(19(2)3)15-22-14-21(13-9-12-20-10-7-6-8-11-20)28(33-4)16-23(22)26(30)17-27(24)31/h6-8,10-11,14,16,18-19,25-26H,5,9,12-13,15,17H2,1-4H3
InChIKeyWKYTUVOEMQZHPY-UHFFFAOYSA-N
XLogP5.21
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.60
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-methoxy-2-oxo-9-(3-phenylpropyl)-6-propan-2-yl-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate?
The IUPAC name of ethyl 10-methoxy-2-oxo-9-(3-phenylpropyl)-6-propan-2-yl-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate (CID 134425723) is ethyl 10-methoxy-2-oxo-9-(3-phenylpropyl)-6-propan-2-yl-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate.
What is the SMILES notation for ethyl 10-methoxy-2-oxo-9-(3-phenylpropyl)-6-propan-2-yl-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate?
The canonical SMILES for ethyl 10-methoxy-2-oxo-9-(3-phenylpropyl)-6-propan-2-yl-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate is CCOC(=O)C1=CN2C(CC1=O)c1cc(OC)c(CCCc3ccccc3)cc1CC2C(C)C.
What is the InChIKey of ethyl 10-methoxy-2-oxo-9-(3-phenylpropyl)-6-propan-2-yl-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate?
The InChIKey is WKYTUVOEMQZHPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35NO4/c1-5-34-29(32)24-18-30-25(19(2)3)15-22-14-21(13-9-12-20-10-7-6-8-11-20)28(33-4)16-23(22)26(30)17-27(24)31/h6-8,10-11,14,16,18-19,25-26H,5,9,12-13,15,17H2,1-4H3.
What are the key properties of ethyl 10-methoxy-2-oxo-9-(3-phenylpropyl)-6-propan-2-yl-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate?
ethyl 10-methoxy-2-oxo-9-(3-phenylpropyl)-6-propan-2-yl-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate has a molecular weight of 461.60 g/mol, XLogP of 5.21, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 10-methoxy-2-oxo-9-(3-phenylpropyl)-6-propan-2-yl-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate is sourced from PubChem (CID 134425723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).