(6R)-6-tert-butyl-10-methoxy-9-(3-methoxypropoxy)-2-methylidene-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid

C24H31NO5 — CID 134425399

IUPAC(6R)-6-tert-butyl-10-methoxy-9-(3-methoxypropoxy)-2-methylidene-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
SMILESC=C1C=C2c3cc(OC)c(OCCCOC)cc3C[C@H](C(C)(C)C)N2C=C1C(=O)O
InChIInChI=1S/C24H31NO5/c1-15-10-19-17-13-20(29-6)21(30-9-7-8-28-5)11-16(17)12-22(24(2,3)4)25(19)14-18(15)23(26)27/h10-11,13-14,22H,1,7-9,12H2,2-6H3,(H,26,27)/t22-/m1/s1
InChIKeyLAVWUUMYMWQMJS-JOCHJYFZSA-N
MW413.51 g/mol
LogP4.26
Rot. Bonds7

About (6R)-6-tert-butyl-10-methoxy-9-(3-methoxypropoxy)-2-methylidene-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid

(6R)-6-tert-butyl-10-methoxy-9-(3-methoxypropoxy)-2-methylidene-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid (PubChem CID 134425399) has the molecular formula C24H31NO5 and a molecular weight of 413.51 g/mol. Its IUPAC name is (6R)-6-tert-butyl-10-methoxy-9-(3-methoxypropoxy)-2-methylidene-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid.

Molecular Properties

Compound Name(6R)-6-tert-butyl-10-methoxy-9-(3-methoxypropoxy)-2-methylidene-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
PubChem CID134425399
Molecular FormulaC24H31NO5
Molecular Weight413.51 g/mol
Exact Mass413.22
IUPAC Name(6R)-6-tert-butyl-10-methoxy-9-(3-methoxypropoxy)-2-methylidene-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
SMILESC=C1C=C2c3cc(OC)c(OCCCOC)cc3C[C@H](C(C)(C)C)N2C=C1C(=O)O
InChIInChI=1S/C24H31NO5/c1-15-10-19-17-13-20(29-6)21(30-9-7-8-28-5)11-16(17)12-22(24(2,3)4)25(19)14-18(15)23(26)27/h10-11,13-14,22H,1,7-9,12H2,2-6H3,(H,26,27)/t22-/m1/s1
InChIKeyLAVWUUMYMWQMJS-JOCHJYFZSA-N
XLogP4.26
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.51
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-tert-butyl-9-(1,1-difluoropropoxy)-10-methoxy-2-methylidene-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 134425769
3-acetyl-6-tert-butyl-1-fluoro-10-methoxy-9-(3-methoxypropoxy)-6,7-dihydrobenzo[a]quinolizin-2-one
CID 135132543
(1E,3E)-4-(6-tert-butyl-10-methoxy-2-methylidene-3-prop-1-en-2-yl-6,7-dihydrobenzo[a]quinolizin-9-yl)-1-N'-prop-1-en-2-ylhexa-1,3,5-triene-1,1-diamine
CID 135228913
(6S)-6-tert-butyl-1-fluoro-9-(3-methoxypropoxy)-2-oxo-10-(trideuteriomethoxy)-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 134210692
(6R)-6-tert-butyl-9-(6-hydroxyhexoxy)-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 118261849
6-tert-butyl-10-methoxy-9-(3-methylsulfonylpropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 118251799
6-tert-butyl-9-[2-[2-(2-iodoethoxy)ethoxy]ethoxy]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 156689957
(6R)-9-(8-aminooctoxy)-6-tert-butyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;(6S)-9-(8-aminooctoxy)-6-tert-butyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;dihydrochloride
CID 161258201
1-[10-methoxy-9-methyl-6-(1-methylcyclopropyl)-2-methylidene-6,7-dihydrobenzo[a]quinolizin-3-yl]ethanone
CID 134425589
(6S)-6-tert-butyl-10-chloro-1-fluoro-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;sulfane
CID 158770990
6-tert-butyl-10-methoxy-9-(4-nitro-4-oxobutoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 144895159
(6R)-10-methoxy-9-(3-methoxypropoxy)-6-(1-methylcyclopropyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;(6S)-10-methoxy-9-(3-methoxypropoxy)-6-(1-methylcyclopropyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 161380551

Frequently Asked Questions

What is the IUPAC name of (6R)-6-tert-butyl-10-methoxy-9-(3-methoxypropoxy)-2-methylidene-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
The IUPAC name of (6R)-6-tert-butyl-10-methoxy-9-(3-methoxypropoxy)-2-methylidene-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid (CID 134425399) is (6R)-6-tert-butyl-10-methoxy-9-(3-methoxypropoxy)-2-methylidene-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid.
What is the SMILES notation for (6R)-6-tert-butyl-10-methoxy-9-(3-methoxypropoxy)-2-methylidene-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
The canonical SMILES for (6R)-6-tert-butyl-10-methoxy-9-(3-methoxypropoxy)-2-methylidene-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid is C=C1C=C2c3cc(OC)c(OCCCOC)cc3C[C@H](C(C)(C)C)N2C=C1C(=O)O.
What is the InChIKey of (6R)-6-tert-butyl-10-methoxy-9-(3-methoxypropoxy)-2-methylidene-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
The InChIKey is LAVWUUMYMWQMJS-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H31NO5/c1-15-10-19-17-13-20(29-6)21(30-9-7-8-28-5)11-16(17)12-22(24(2,3)4)25(19)14-18(15)23(26)27/h10-11,13-14,22H,1,7-9,12H2,2-6H3,(H,26,27)/t22-/m1/s1.
What are the key properties of (6R)-6-tert-butyl-10-methoxy-9-(3-methoxypropoxy)-2-methylidene-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
(6R)-6-tert-butyl-10-methoxy-9-(3-methoxypropoxy)-2-methylidene-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid has a molecular weight of 413.51 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-tert-butyl-10-methoxy-9-(3-methoxypropoxy)-2-methylidene-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid is sourced from PubChem (CID 134425399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).