6-tert-butyl-9-[(Z)-1-[1-(cyclopropylamino)ethylimino]but-2-en-2-yl]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid

C28H35N3O4 — CID 163893223

IUPAC6-tert-butyl-9-[(Z)-1-[1-(cyclopropylamino)ethylimino]but-2-en-2-yl]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
SMILESC/C=C(\C=NC(C)NC1CC1)c1cc2c(cc1OC)-c1cc(=O)c(C(=O)O)cn1C(C(C)(C)C)C2
InChIInChI=1S/C28H35N3O4/c1-7-17(14-29-16(2)30-19-8-9-19)21-10-18-11-26(28(3,4)5)31-15-22(27(33)34)24(32)13-23(31)20(18)12-25(21)35-6/h7,10,12-16,19,26,30H,8-9,11H2,1-6H3,(H,33,34)/b17-7+,29-14?
InChIKeyQDJGKEUGEKTPHP-FMZCMQQXSA-N
MW477.61 g/mol
LogP4.94
Rot. Bonds7

About 6-tert-butyl-9-[(Z)-1-[1-(cyclopropylamino)ethylimino]but-2-en-2-yl]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid

6-tert-butyl-9-[(Z)-1-[1-(cyclopropylamino)ethylimino]but-2-en-2-yl]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid (PubChem CID 163893223) has the molecular formula C28H35N3O4 and a molecular weight of 477.61 g/mol. Its IUPAC name is 6-tert-butyl-9-[(Z)-1-[1-(cyclopropylamino)ethylimino]but-2-en-2-yl]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid.

Molecular Properties

Compound Name6-tert-butyl-9-[(Z)-1-[1-(cyclopropylamino)ethylimino]but-2-en-2-yl]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
PubChem CID163893223
Molecular FormulaC28H35N3O4
Molecular Weight477.61 g/mol
Exact Mass477.26
IUPAC Name6-tert-butyl-9-[(Z)-1-[1-(cyclopropylamino)ethylimino]but-2-en-2-yl]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
SMILESC/C=C(\C=NC(C)NC1CC1)c1cc2c(cc1OC)-c1cc(=O)c(C(=O)O)cn1C(C(C)(C)C)C2
InChIInChI=1S/C28H35N3O4/c1-7-17(14-29-16(2)30-19-8-9-19)21-10-18-11-26(28(3,4)5)31-15-22(27(33)34)24(32)13-23(31)20(18)12-25(21)35-6/h7,10,12-16,19,26,30H,8-9,11H2,1-6H3,(H,33,34)/b17-7+,29-14?
InChIKeyQDJGKEUGEKTPHP-FMZCMQQXSA-N
XLogP4.94
TPSA92.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-9-[(Z)-1-[1-(cyclopropylamino)ethylimino]but-2-en-2-yl]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
The IUPAC name of 6-tert-butyl-9-[(Z)-1-[1-(cyclopropylamino)ethylimino]but-2-en-2-yl]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid (CID 163893223) is 6-tert-butyl-9-[(Z)-1-[1-(cyclopropylamino)ethylimino]but-2-en-2-yl]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid.
What is the SMILES notation for 6-tert-butyl-9-[(Z)-1-[1-(cyclopropylamino)ethylimino]but-2-en-2-yl]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
The canonical SMILES for 6-tert-butyl-9-[(Z)-1-[1-(cyclopropylamino)ethylimino]but-2-en-2-yl]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid is C/C=C(\C=NC(C)NC1CC1)c1cc2c(cc1OC)-c1cc(=O)c(C(=O)O)cn1C(C(C)(C)C)C2.
What is the InChIKey of 6-tert-butyl-9-[(Z)-1-[1-(cyclopropylamino)ethylimino]but-2-en-2-yl]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
The InChIKey is QDJGKEUGEKTPHP-FMZCMQQXSA-N. The full InChI is InChI=1S/C28H35N3O4/c1-7-17(14-29-16(2)30-19-8-9-19)21-10-18-11-26(28(3,4)5)31-15-22(27(33)34)24(32)13-23(31)20(18)12-25(21)35-6/h7,10,12-16,19,26,30H,8-9,11H2,1-6H3,(H,33,34)/b17-7+,29-14?.
What are the key properties of 6-tert-butyl-9-[(Z)-1-[1-(cyclopropylamino)ethylimino]but-2-en-2-yl]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
6-tert-butyl-9-[(Z)-1-[1-(cyclopropylamino)ethylimino]but-2-en-2-yl]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid has a molecular weight of 477.61 g/mol, XLogP of 4.94, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-9-[(Z)-1-[1-(cyclopropylamino)ethylimino]but-2-en-2-yl]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid is sourced from PubChem (CID 163893223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).