[4-[(3aR,4R,9bR)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]-3-acetyloxyphenyl] acetate

C23H23NO4 — CID 7447757

IUPAC[4-[(3aR,4R,9bR)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]-3-acetyloxyphenyl] acetate
SMILESCC(=O)Oc1ccc([C@@H]2Nc3ccc(C)cc3[C@@H]3C=CC[C@H]32)c(OC(C)=O)c1
InChIInChI=1S/C23H23NO4/c1-13-7-10-21-20(11-13)17-5-4-6-18(17)23(24-21)19-9-8-16(27-14(2)25)12-22(19)28-15(3)26/h4-5,7-12,17-18,23-24H,6H2,1-3H3/t17-,18-,23-/m1/s1
InChIKeyUEIOBTMSWHXVOH-PMAPCBKXSA-N
MW377.44 g/mol
LogP4.67
Rot. Bonds3

About [4-[(3aR,4R,9bR)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]-3-acetyloxyphenyl] acetate

[4-[(3aR,4R,9bR)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]-3-acetyloxyphenyl] acetate (PubChem CID 7447757) has the molecular formula C23H23NO4 and a molecular weight of 377.44 g/mol. Its IUPAC name is [4-[(3aR,4R,9bR)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]-3-acetyloxyphenyl] acetate.

Molecular Properties

Compound Name[4-[(3aR,4R,9bR)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]-3-acetyloxyphenyl] acetate
PubChem CID7447757
Molecular FormulaC23H23NO4
Molecular Weight377.44 g/mol
Exact Mass377.16
IUPAC Name[4-[(3aR,4R,9bR)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]-3-acetyloxyphenyl] acetate
SMILESCC(=O)Oc1ccc([C@@H]2Nc3ccc(C)cc3[C@@H]3C=CC[C@H]32)c(OC(C)=O)c1
InChIInChI=1S/C23H23NO4/c1-13-7-10-21-20(11-13)17-5-4-6-18(17)23(24-21)19-9-8-16(27-14(2)25)12-22(19)28-15(3)26/h4-5,7-12,17-18,23-24H,6H2,1-3H3/t17-,18-,23-/m1/s1
InChIKeyUEIOBTMSWHXVOH-PMAPCBKXSA-N
XLogP4.67
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

ethyl (3aS,4R,9bR)-4-(2,4-diacetyloxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 1004394
[2-methoxy-4-(8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenyl] acetate
CID 17239826
(3aS,4S,9bR)-4-(2,3-dichlorophenyl)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 124678021
(3aS,4R,9bR)-8-methyl-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 26095596
(3aS,4S,9bR)-4-(2-fluorophenyl)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126158255
1-[(3aS,4S,9bR)-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone
CID 6988567
(3aR,4R,9bR)-8-methyl-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7106225
1-[(3aS,4R,9bR)-4-(2-bromo-4,5-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone
CID 122604024
1-[4-(2-bromo-4,5-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone
CID 138726784
8-methyl-4-(5-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17237569
[2-methoxy-4-[8-(2-methylpropanoylamino)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl] acetate
CID 17239925
methyl 4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 17238073

Frequently Asked Questions

What is the IUPAC name of [4-[(3aR,4R,9bR)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]-3-acetyloxyphenyl] acetate?
The IUPAC name of [4-[(3aR,4R,9bR)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]-3-acetyloxyphenyl] acetate (CID 7447757) is [4-[(3aR,4R,9bR)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]-3-acetyloxyphenyl] acetate.
What is the SMILES notation for [4-[(3aR,4R,9bR)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]-3-acetyloxyphenyl] acetate?
The canonical SMILES for [4-[(3aR,4R,9bR)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]-3-acetyloxyphenyl] acetate is CC(=O)Oc1ccc([C@@H]2Nc3ccc(C)cc3[C@@H]3C=CC[C@H]32)c(OC(C)=O)c1.
What is the InChIKey of [4-[(3aR,4R,9bR)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]-3-acetyloxyphenyl] acetate?
The InChIKey is UEIOBTMSWHXVOH-PMAPCBKXSA-N. The full InChI is InChI=1S/C23H23NO4/c1-13-7-10-21-20(11-13)17-5-4-6-18(17)23(24-21)19-9-8-16(27-14(2)25)12-22(19)28-15(3)26/h4-5,7-12,17-18,23-24H,6H2,1-3H3/t17-,18-,23-/m1/s1.
What are the key properties of [4-[(3aR,4R,9bR)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]-3-acetyloxyphenyl] acetate?
[4-[(3aR,4R,9bR)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]-3-acetyloxyphenyl] acetate has a molecular weight of 377.44 g/mol, XLogP of 4.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3aR,4R,9bR)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]-3-acetyloxyphenyl] acetate is sourced from PubChem (CID 7447757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).