(4aS,4bR,10aR,10bS,12aS)-1-(3-ethoxy-3-oxopropyl)-10a,12a-dimethyl-2-oxo-3,4,4a,4b,5,9,10,10b,11,12-decahydronaphtho[2,1-f]quinoline-8-carboxylic acid

C25H35NO5 — CID 66573464

IUPAC(4aS,4bR,10aR,10bS,12aS)-1-(3-ethoxy-3-oxopropyl)-10a,12a-dimethyl-2-oxo-3,4,4a,4b,5,9,10,10b,11,12-decahydronaphtho[2,1-f]quinoline-8-carboxylic acid
SMILESCCOC(=O)CCN1C(=O)CC[C@H]2[C@@H]3CC=C4C=C(C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C25H35NO5/c1-4-31-22(28)11-14-26-21(27)8-7-20-18-6-5-17-15-16(23(29)30)9-12-24(17,2)19(18)10-13-25(20,26)3/h5,15,18-20H,4,6-14H2,1-3H3,(H,29,30)/t18-,19+,20+,24+,25+/m1/s1
InChIKeyLSBGQFMOAOUMFB-IHSMYKGESA-N
MW429.56 g/mol
LogP4.10
Rot. Bonds5

About (4aS,4bR,10aR,10bS,12aS)-1-(3-ethoxy-3-oxopropyl)-10a,12a-dimethyl-2-oxo-3,4,4a,4b,5,9,10,10b,11,12-decahydronaphtho[2,1-f]quinoline-8-carboxylic acid

(4aS,4bR,10aR,10bS,12aS)-1-(3-ethoxy-3-oxopropyl)-10a,12a-dimethyl-2-oxo-3,4,4a,4b,5,9,10,10b,11,12-decahydronaphtho[2,1-f]quinoline-8-carboxylic acid (PubChem CID 66573464) has the molecular formula C25H35NO5 and a molecular weight of 429.56 g/mol. Its IUPAC name is (4aS,4bR,10aR,10bS,12aS)-1-(3-ethoxy-3-oxopropyl)-10a,12a-dimethyl-2-oxo-3,4,4a,4b,5,9,10,10b,11,12-decahydronaphtho[2,1-f]quinoline-8-carboxylic acid.

Molecular Properties

Compound Name(4aS,4bR,10aR,10bS,12aS)-1-(3-ethoxy-3-oxopropyl)-10a,12a-dimethyl-2-oxo-3,4,4a,4b,5,9,10,10b,11,12-decahydronaphtho[2,1-f]quinoline-8-carboxylic acid
PubChem CID66573464
Molecular FormulaC25H35NO5
Molecular Weight429.56 g/mol
Exact Mass429.25
IUPAC Name(4aS,4bR,10aR,10bS,12aS)-1-(3-ethoxy-3-oxopropyl)-10a,12a-dimethyl-2-oxo-3,4,4a,4b,5,9,10,10b,11,12-decahydronaphtho[2,1-f]quinoline-8-carboxylic acid
SMILESCCOC(=O)CCN1C(=O)CC[C@H]2[C@@H]3CC=C4C=C(C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C25H35NO5/c1-4-31-22(28)11-14-26-21(27)8-7-20-18-6-5-17-15-16(23(29)30)9-12-24(17,2)19(18)10-13-25(20,26)3/h5,15,18-20H,4,6-14H2,1-3H3,(H,29,30)/t18-,19+,20+,24+,25+/m1/s1
InChIKeyLSBGQFMOAOUMFB-IHSMYKGESA-N
XLogP4.10
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aS,4bR,10aR,10bS,12aS)-1-(3-ethoxy-3-oxopropyl)-10a,12a-dimethyl-2-oxo-3,4,4a,4b,5,9,10,10b,11,12-decahydronaphtho[2,1-f]quinoline-8-carboxylic acid with MolForge

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Related Compounds

(8R,9R,10R,13S,14S)-17-hydroxy-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
CID 67926883
(4aS,4bR,10aR,10bS,12aS)-1,10a,12a-trimethyl-2-oxo-3,4,4a,4b,5,9,10,10b,11,12-decahydronaphtho[2,1-f]quinoline-8-carbonitrile
CID 66574323
(8R,9R,10R,13S,14S)-17-butyl-17-carbamoyl-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid
CID 67732056
(10R,13S,17S)-10,13-dimethyl-17-(methylcarbamoyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
CID 147162870
[(8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl]oxymethyl acetate
CID 54123719
(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(2,2,2-trifluoroethylcarbamoyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
CID 67744640
(8S,9S,10R,13S,14S,17S)-17-[3-(4-methoxyphenyl)propanoyl]-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
CID 22873900
(17S)-17-(tert-butylcarbamoyl)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
CID 122130323
(10R,13S)-10,13-dimethyl-3-(methylamino)-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
CID 129209317
(10R,13S)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carbothioic S-acid
CID 18645228
(8S,9R,10R,13S,14S)-3-ethoxy-11-hydroxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
CID 69264506
(8S,9S,10R,11S,13S)-3-ethoxy-11-hydroxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
CID 70889173

Frequently Asked Questions

What is the IUPAC name of (4aS,4bR,10aR,10bS,12aS)-1-(3-ethoxy-3-oxopropyl)-10a,12a-dimethyl-2-oxo-3,4,4a,4b,5,9,10,10b,11,12-decahydronaphtho[2,1-f]quinoline-8-carboxylic acid?
The IUPAC name of (4aS,4bR,10aR,10bS,12aS)-1-(3-ethoxy-3-oxopropyl)-10a,12a-dimethyl-2-oxo-3,4,4a,4b,5,9,10,10b,11,12-decahydronaphtho[2,1-f]quinoline-8-carboxylic acid (CID 66573464) is (4aS,4bR,10aR,10bS,12aS)-1-(3-ethoxy-3-oxopropyl)-10a,12a-dimethyl-2-oxo-3,4,4a,4b,5,9,10,10b,11,12-decahydronaphtho[2,1-f]quinoline-8-carboxylic acid.
What is the SMILES notation for (4aS,4bR,10aR,10bS,12aS)-1-(3-ethoxy-3-oxopropyl)-10a,12a-dimethyl-2-oxo-3,4,4a,4b,5,9,10,10b,11,12-decahydronaphtho[2,1-f]quinoline-8-carboxylic acid?
The canonical SMILES for (4aS,4bR,10aR,10bS,12aS)-1-(3-ethoxy-3-oxopropyl)-10a,12a-dimethyl-2-oxo-3,4,4a,4b,5,9,10,10b,11,12-decahydronaphtho[2,1-f]quinoline-8-carboxylic acid is CCOC(=O)CCN1C(=O)CC[C@H]2[C@@H]3CC=C4C=C(C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of (4aS,4bR,10aR,10bS,12aS)-1-(3-ethoxy-3-oxopropyl)-10a,12a-dimethyl-2-oxo-3,4,4a,4b,5,9,10,10b,11,12-decahydronaphtho[2,1-f]quinoline-8-carboxylic acid?
The InChIKey is LSBGQFMOAOUMFB-IHSMYKGESA-N. The full InChI is InChI=1S/C25H35NO5/c1-4-31-22(28)11-14-26-21(27)8-7-20-18-6-5-17-15-16(23(29)30)9-12-24(17,2)19(18)10-13-25(20,26)3/h5,15,18-20H,4,6-14H2,1-3H3,(H,29,30)/t18-,19+,20+,24+,25+/m1/s1.
What are the key properties of (4aS,4bR,10aR,10bS,12aS)-1-(3-ethoxy-3-oxopropyl)-10a,12a-dimethyl-2-oxo-3,4,4a,4b,5,9,10,10b,11,12-decahydronaphtho[2,1-f]quinoline-8-carboxylic acid?
(4aS,4bR,10aR,10bS,12aS)-1-(3-ethoxy-3-oxopropyl)-10a,12a-dimethyl-2-oxo-3,4,4a,4b,5,9,10,10b,11,12-decahydronaphtho[2,1-f]quinoline-8-carboxylic acid has a molecular weight of 429.56 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,4bR,10aR,10bS,12aS)-1-(3-ethoxy-3-oxopropyl)-10a,12a-dimethyl-2-oxo-3,4,4a,4b,5,9,10,10b,11,12-decahydronaphtho[2,1-f]quinoline-8-carboxylic acid is sourced from PubChem (CID 66573464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).