18-butyl-6-(methoxymethyl)-14-oxo-4,8-dioxa-17-azatetracyclo[9.8.0.03,9.012,17]nonadeca-1,3(9),10,12,15-pentaene-15-carboxylic acid

C23H27NO6 — CID 142344173

IUPAC18-butyl-6-(methoxymethyl)-14-oxo-4,8-dioxa-17-azatetracyclo[9.8.0.03,9.012,17]nonadeca-1,3(9),10,12,15-pentaene-15-carboxylic acid
SMILESCCCCC1Cc2cc3c(cc2-c2cc(=O)c(C(=O)O)cn21)OCC(COC)CO3
InChIInChI=1S/C23H27NO6/c1-3-4-5-16-6-15-7-21-22(30-13-14(11-28-2)12-29-21)8-17(15)19-9-20(25)18(23(26)27)10-24(16)19/h7-10,14,16H,3-6,11-13H2,1-2H3,(H,26,27)
InChIKeyRGCYAEJGVDEEJY-UHFFFAOYSA-N
MW413.47 g/mol
LogP3.53
Rot. Bonds6

About 18-butyl-6-(methoxymethyl)-14-oxo-4,8-dioxa-17-azatetracyclo[9.8.0.03,9.012,17]nonadeca-1,3(9),10,12,15-pentaene-15-carboxylic acid

18-butyl-6-(methoxymethyl)-14-oxo-4,8-dioxa-17-azatetracyclo[9.8.0.03,9.012,17]nonadeca-1,3(9),10,12,15-pentaene-15-carboxylic acid (PubChem CID 142344173) has the molecular formula C23H27NO6 and a molecular weight of 413.47 g/mol. Its IUPAC name is 18-butyl-6-(methoxymethyl)-14-oxo-4,8-dioxa-17-azatetracyclo[9.8.0.03,9.012,17]nonadeca-1,3(9),10,12,15-pentaene-15-carboxylic acid.

Molecular Properties

Compound Name18-butyl-6-(methoxymethyl)-14-oxo-4,8-dioxa-17-azatetracyclo[9.8.0.03,9.012,17]nonadeca-1,3(9),10,12,15-pentaene-15-carboxylic acid
PubChem CID142344173
Molecular FormulaC23H27NO6
Molecular Weight413.47 g/mol
Exact Mass413.18
IUPAC Name18-butyl-6-(methoxymethyl)-14-oxo-4,8-dioxa-17-azatetracyclo[9.8.0.03,9.012,17]nonadeca-1,3(9),10,12,15-pentaene-15-carboxylic acid
SMILESCCCCC1Cc2cc3c(cc2-c2cc(=O)c(C(=O)O)cn21)OCC(COC)CO3
InChIInChI=1S/C23H27NO6/c1-3-4-5-16-6-15-7-21-22(30-13-14(11-28-2)12-29-21)8-17(15)19-9-20(25)18(23(26)27)10-24(16)19/h7-10,14,16H,3-6,11-13H2,1-2H3,(H,26,27)
InChIKeyRGCYAEJGVDEEJY-UHFFFAOYSA-N
XLogP3.53
TPSA86.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 18-butyl-6-(methoxymethyl)-14-oxo-4,8-dioxa-17-azatetracyclo[9.8.0.03,9.012,17]nonadeca-1,3(9),10,12,15-pentaene-15-carboxylic acid with MolForge

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Related Compounds

6-methoxy-14-oxo-4,8-dioxa-17-azatetracyclo[9.8.0.03,9.012,17]nonadeca-1,3(9),10,12,15-pentaene-15-carboxylic acid
CID 146180846
18-tert-butyl-6-methyl-14-oxo-4,8-dioxa-17-azatetracyclo[9.8.0.03,9.012,17]nonadeca-1,3(9),10,12,15-pentaene-15-carboxylic acid
CID 146918129
6-butyl-10-chloro-2-hydroxyimino-9-(3-methoxypropoxy)-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 146180915
18-tert-butyl-6-hydroxy-14-oxo-4,8-dioxa-17-azatetracyclo[9.8.0.03,9.012,17]nonadeca-1,3(9),10,12,15-pentaene-15-carboxylic acid;ethyl 18-tert-butyl-6-hydroxy-14-oxo-4,8-dioxa-17-azatetracyclo[9.8.0.03,9.012,17]nonadeca-1,3(9),10,12,15-pentaene-15-carboxylate
CID 157075504
9,10-dimethoxy-6-(2-methylpropyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 118251729
(6R)-10-chloro-9-(2-methoxyethoxy)-6-(2-methylpropyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;(6S)-10-chloro-9-(2-methoxyethoxy)-6-(2-methylpropyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 158351498
(7R)-2-ethyl-3-(3-methoxypropoxy)-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid
CID 139462162
3-amino-6-butyl-10-chloro-9-(3-methoxypropoxy)-6,7-dihydrobenzo[a]quinolizin-2-one
CID 142344296
10-(2-methoxyethyl)-2-oxo-6,7,10,11-tetrahydro-[1]benzofuro[5,6-a]quinolizine-3-carboxylic acid;propane
CID 145449975
(6S)-6-tert-butyl-10-(2,3-dihydro-1,4-benzodioxin-6-yl)-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 139328683
(7R)-3-(cyclopropylmethoxy)-2-ethyl-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid
CID 139462567
(7R)-3-(3-methoxypropoxy)-2-methyl-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid
CID 139462332

Frequently Asked Questions

What is the IUPAC name of 18-butyl-6-(methoxymethyl)-14-oxo-4,8-dioxa-17-azatetracyclo[9.8.0.03,9.012,17]nonadeca-1,3(9),10,12,15-pentaene-15-carboxylic acid?
The IUPAC name of 18-butyl-6-(methoxymethyl)-14-oxo-4,8-dioxa-17-azatetracyclo[9.8.0.03,9.012,17]nonadeca-1,3(9),10,12,15-pentaene-15-carboxylic acid (CID 142344173) is 18-butyl-6-(methoxymethyl)-14-oxo-4,8-dioxa-17-azatetracyclo[9.8.0.03,9.012,17]nonadeca-1,3(9),10,12,15-pentaene-15-carboxylic acid.
What is the SMILES notation for 18-butyl-6-(methoxymethyl)-14-oxo-4,8-dioxa-17-azatetracyclo[9.8.0.03,9.012,17]nonadeca-1,3(9),10,12,15-pentaene-15-carboxylic acid?
The canonical SMILES for 18-butyl-6-(methoxymethyl)-14-oxo-4,8-dioxa-17-azatetracyclo[9.8.0.03,9.012,17]nonadeca-1,3(9),10,12,15-pentaene-15-carboxylic acid is CCCCC1Cc2cc3c(cc2-c2cc(=O)c(C(=O)O)cn21)OCC(COC)CO3.
What is the InChIKey of 18-butyl-6-(methoxymethyl)-14-oxo-4,8-dioxa-17-azatetracyclo[9.8.0.03,9.012,17]nonadeca-1,3(9),10,12,15-pentaene-15-carboxylic acid?
The InChIKey is RGCYAEJGVDEEJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO6/c1-3-4-5-16-6-15-7-21-22(30-13-14(11-28-2)12-29-21)8-17(15)19-9-20(25)18(23(26)27)10-24(16)19/h7-10,14,16H,3-6,11-13H2,1-2H3,(H,26,27).
What are the key properties of 18-butyl-6-(methoxymethyl)-14-oxo-4,8-dioxa-17-azatetracyclo[9.8.0.03,9.012,17]nonadeca-1,3(9),10,12,15-pentaene-15-carboxylic acid?
18-butyl-6-(methoxymethyl)-14-oxo-4,8-dioxa-17-azatetracyclo[9.8.0.03,9.012,17]nonadeca-1,3(9),10,12,15-pentaene-15-carboxylic acid has a molecular weight of 413.47 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 18-butyl-6-(methoxymethyl)-14-oxo-4,8-dioxa-17-azatetracyclo[9.8.0.03,9.012,17]nonadeca-1,3(9),10,12,15-pentaene-15-carboxylic acid is sourced from PubChem (CID 142344173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).