19-(2-cyclopropylethoxy)-5,5-dimethyl-10-oxo-17-oxa-7-azapentacyclo[11.7.0.02,6.07,12.014,18]icosa-1(20),8,11,13,18-pentaene-9-carboxylic acid

C26H29NO5 — CID 146515248

IUPAC19-(2-cyclopropylethoxy)-5,5-dimethyl-10-oxo-17-oxa-7-azapentacyclo[11.7.0.02,6.07,12.014,18]icosa-1(20),8,11,13,18-pentaene-9-carboxylic acid
SMILESCC1(C)CCC2c3cc(OCCC4CC4)c4c(c3-c3cc(=O)c(C(=O)O)cn3C21)CCO4
InChIInChI=1S/C26H29NO5/c1-26(2)8-5-15-17-11-21(31-9-6-14-3-4-14)23-16(7-10-32-23)22(17)19-12-20(28)18(25(29)30)13-27(19)24(15)26/h11-15,24H,3-10H2,1-2H3,(H,29,30)
InChIKeyIICNMHKJJBNATR-UHFFFAOYSA-N
MW435.52 g/mol
LogP4.79
Rot. Bonds5

About 19-(2-cyclopropylethoxy)-5,5-dimethyl-10-oxo-17-oxa-7-azapentacyclo[11.7.0.02,6.07,12.014,18]icosa-1(20),8,11,13,18-pentaene-9-carboxylic acid

19-(2-cyclopropylethoxy)-5,5-dimethyl-10-oxo-17-oxa-7-azapentacyclo[11.7.0.02,6.07,12.014,18]icosa-1(20),8,11,13,18-pentaene-9-carboxylic acid (PubChem CID 146515248) has the molecular formula C26H29NO5 and a molecular weight of 435.52 g/mol. Its IUPAC name is 19-(2-cyclopropylethoxy)-5,5-dimethyl-10-oxo-17-oxa-7-azapentacyclo[11.7.0.02,6.07,12.014,18]icosa-1(20),8,11,13,18-pentaene-9-carboxylic acid.

Molecular Properties

Compound Name19-(2-cyclopropylethoxy)-5,5-dimethyl-10-oxo-17-oxa-7-azapentacyclo[11.7.0.02,6.07,12.014,18]icosa-1(20),8,11,13,18-pentaene-9-carboxylic acid
PubChem CID146515248
Molecular FormulaC26H29NO5
Molecular Weight435.52 g/mol
Exact Mass435.20
IUPAC Name19-(2-cyclopropylethoxy)-5,5-dimethyl-10-oxo-17-oxa-7-azapentacyclo[11.7.0.02,6.07,12.014,18]icosa-1(20),8,11,13,18-pentaene-9-carboxylic acid
SMILESCC1(C)CCC2c3cc(OCCC4CC4)c4c(c3-c3cc(=O)c(C(=O)O)cn3C21)CCO4
InChIInChI=1S/C26H29NO5/c1-26(2)8-5-15-17-11-21(31-9-6-14-3-4-14)23-16(7-10-32-23)22(17)19-12-20(28)18(25(29)30)13-27(19)24(15)26/h11-15,24H,3-10H2,1-2H3,(H,29,30)
InChIKeyIICNMHKJJBNATR-UHFFFAOYSA-N
XLogP4.79
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 19-(2-cyclopropylethoxy)-5,5-dimethyl-10-oxo-17-oxa-7-azapentacyclo[11.7.0.02,6.07,12.014,18]icosa-1(20),8,11,13,18-pentaene-9-carboxylic acid with MolForge

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Related Compounds

(7S)-4-(2-cyclopropylethoxy)-11-oxo-7-propan-2-yl-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizine-10-carboxylic acid
CID 146515219
12-(2-cyclopropylethoxy)-8-cyclopropylsulfonyl-4-oxo-14-oxa-7,8-diazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,5,10,12-pentaene-5-carboxylic acid
CID 146515204
(2R)-9-acetyl-19-(2-cyclopropylethoxy)-5,5-dimethyl-17-oxa-6,7-diazapentacyclo[11.7.0.02,6.07,12.014,18]icosa-1(20),8,11,13,18-pentaen-10-one;4-(2-cyclopropylethoxy)-10-(1-hydroxyethenyl)-7-propan-2-yl-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one;(7R)-4-(2-cyclopropylethoxy)-10-(1-hydroxyethenyl)-7-propan-2-yl-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one;(7R)-10-(1-hydroxyethenyl)-4-(3-methoxypropoxy)-7-propan-2-yl-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one
CID 163932626
(2S)-10-methoxy-9-(3-methoxypropoxy)-3,3-dimethyl-15-oxo-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid
CID 130356977
(6R)-9-(3-methoxypropoxy)-3,3-dimethyl-10,15-dioxo-1,11-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,13,16-tetraene-16-carboxylic acid
CID 142554031
(2S,6R)-10-methoxy-3,3-dimethyl-15-oxo-9-(2,2,2-trifluoroethoxy)-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid
CID 126538051
(2R,6S)-10-methoxy-3,3-dimethyl-15-oxo-9-(3-pyrrolidin-1-ylpropoxy)-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid
CID 126538211
9-(6-aminohexoxy)-10-methoxy-3,3-dimethyl-15-oxo-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid;hydrochloride
CID 138606833
(4aR,13bS)-12-(3-hydroxypropoxy)-11-methoxy-4,4-dimethyl-8-oxo-2,3,4a,13b-tetrahydro-1H-pyrido[1,2-f]phenanthridine-7-carboxylic acid
CID 134493518
(2R,6S)-10-methoxy-3,3-dimethyl-9-(7-methylsulfonylheptoxy)-15-oxo-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid
CID 159037341
ethyl 12-(2-cyclopropylethoxy)-4-oxo-8-propan-2-yl-14-oxa-7,8-diazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,5,10,12-pentaene-5-carboxylate
CID 146515360
10-chloro-9-(3-methoxypropoxy)-15-oxospiro[1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-3,1'-cyclopropane]-16-carboxylic acid
CID 163542018

Frequently Asked Questions

What is the IUPAC name of 19-(2-cyclopropylethoxy)-5,5-dimethyl-10-oxo-17-oxa-7-azapentacyclo[11.7.0.02,6.07,12.014,18]icosa-1(20),8,11,13,18-pentaene-9-carboxylic acid?
The IUPAC name of 19-(2-cyclopropylethoxy)-5,5-dimethyl-10-oxo-17-oxa-7-azapentacyclo[11.7.0.02,6.07,12.014,18]icosa-1(20),8,11,13,18-pentaene-9-carboxylic acid (CID 146515248) is 19-(2-cyclopropylethoxy)-5,5-dimethyl-10-oxo-17-oxa-7-azapentacyclo[11.7.0.02,6.07,12.014,18]icosa-1(20),8,11,13,18-pentaene-9-carboxylic acid.
What is the SMILES notation for 19-(2-cyclopropylethoxy)-5,5-dimethyl-10-oxo-17-oxa-7-azapentacyclo[11.7.0.02,6.07,12.014,18]icosa-1(20),8,11,13,18-pentaene-9-carboxylic acid?
The canonical SMILES for 19-(2-cyclopropylethoxy)-5,5-dimethyl-10-oxo-17-oxa-7-azapentacyclo[11.7.0.02,6.07,12.014,18]icosa-1(20),8,11,13,18-pentaene-9-carboxylic acid is CC1(C)CCC2c3cc(OCCC4CC4)c4c(c3-c3cc(=O)c(C(=O)O)cn3C21)CCO4.
What is the InChIKey of 19-(2-cyclopropylethoxy)-5,5-dimethyl-10-oxo-17-oxa-7-azapentacyclo[11.7.0.02,6.07,12.014,18]icosa-1(20),8,11,13,18-pentaene-9-carboxylic acid?
The InChIKey is IICNMHKJJBNATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO5/c1-26(2)8-5-15-17-11-21(31-9-6-14-3-4-14)23-16(7-10-32-23)22(17)19-12-20(28)18(25(29)30)13-27(19)24(15)26/h11-15,24H,3-10H2,1-2H3,(H,29,30).
What are the key properties of 19-(2-cyclopropylethoxy)-5,5-dimethyl-10-oxo-17-oxa-7-azapentacyclo[11.7.0.02,6.07,12.014,18]icosa-1(20),8,11,13,18-pentaene-9-carboxylic acid?
19-(2-cyclopropylethoxy)-5,5-dimethyl-10-oxo-17-oxa-7-azapentacyclo[11.7.0.02,6.07,12.014,18]icosa-1(20),8,11,13,18-pentaene-9-carboxylic acid has a molecular weight of 435.52 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 19-(2-cyclopropylethoxy)-5,5-dimethyl-10-oxo-17-oxa-7-azapentacyclo[11.7.0.02,6.07,12.014,18]icosa-1(20),8,11,13,18-pentaene-9-carboxylic acid is sourced from PubChem (CID 146515248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).