methyl 4-[(3aS,4R,9bR)-8-(cyclopropylmethoxy)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl]-3-methylbenzoate

C25H29NO3 — CID 154233016

IUPACmethyl 4-[(3aS,4R,9bR)-8-(cyclopropylmethoxy)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl]-3-methylbenzoate
SMILESCOC(=O)c1ccc([C@@H]2Nc3ccc(OCC4CC4)cc3[C@@H]3CCC[C@@H]32)c(C)c1
InChIInChI=1S/C25H29NO3/c1-15-12-17(25(27)28-2)8-10-19(15)24-21-5-3-4-20(21)22-13-18(9-11-23(22)26-24)29-14-16-6-7-16/h8-13,16,20-21,24,26H,3-7,14H2,1-2H3/t20-,21+,24+/m1/s1
InChIKeyJMGUOOJGHBKRSG-DPLHUUCSSA-N
MW391.51 g/mol
LogP5.62
Rot. Bonds5

About methyl 4-[(3aS,4R,9bR)-8-(cyclopropylmethoxy)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl]-3-methylbenzoate

methyl 4-[(3aS,4R,9bR)-8-(cyclopropylmethoxy)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl]-3-methylbenzoate (PubChem CID 154233016) has the molecular formula C25H29NO3 and a molecular weight of 391.51 g/mol. Its IUPAC name is methyl 4-[(3aS,4R,9bR)-8-(cyclopropylmethoxy)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl]-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-[(3aS,4R,9bR)-8-(cyclopropylmethoxy)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl]-3-methylbenzoate
PubChem CID154233016
Molecular FormulaC25H29NO3
Molecular Weight391.51 g/mol
Exact Mass391.21
IUPAC Namemethyl 4-[(3aS,4R,9bR)-8-(cyclopropylmethoxy)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl]-3-methylbenzoate
SMILESCOC(=O)c1ccc([C@@H]2Nc3ccc(OCC4CC4)cc3[C@@H]3CCC[C@@H]32)c(C)c1
InChIInChI=1S/C25H29NO3/c1-15-12-17(25(27)28-2)8-10-19(15)24-21-5-3-4-20(21)22-13-18(9-11-23(22)26-24)29-14-16-6-7-16/h8-13,16,20-21,24,26H,3-7,14H2,1-2H3/t20-,21+,24+/m1/s1
InChIKeyJMGUOOJGHBKRSG-DPLHUUCSSA-N
XLogP5.62
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.51
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze methyl 4-[(3aS,4R,9bR)-8-(cyclopropylmethoxy)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl]-3-methylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[(6S,6aS,10aR)-2-ethyl-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-6-yl]-3-fluorobenzoate
CID 154081186
4-[(3aS,4R,9bR)-8-methoxy-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl]-3-ethylbenzoic acid
CID 71767440
methyl 4-[(6R,6aS,10aR)-2-chloro-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-6-yl]benzoate
CID 154081190
4-[(3aS,4S,9bR)-8-methyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl]-3,5-dimethylbenzoic acid
CID 71767442
benzyl (4aR,5R,10bR)-5-(4-methoxycarbonyl-2-methylphenyl)-9-methyl-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,6]naphthyridine-1-carboxylate
CID 90040827
methyl 3-amino-4-(cyclobutylmethoxy)benzoate
CID 65459005
methyl 4-cyclohexyl-3-methylbenzoate
CID 126540400
methyl 3-(cyclopropylmethoxy)-4-ethylbenzoate
CID 123922954
methyl 3-(pyrrolidin-3-ylmethoxy)benzoate;hydrochloride
CID 56830232
methyl 3-methyl-4-(oxiran-2-yl)benzoate
CID 176562012
methyl 3-methyl-4-(oxan-4-yl)benzoate
CID 163758903
methyl 3-(cyclohexylmethoxy)-4-iodobenzoate
CID 162393023

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3aS,4R,9bR)-8-(cyclopropylmethoxy)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl]-3-methylbenzoate?
The IUPAC name of methyl 4-[(3aS,4R,9bR)-8-(cyclopropylmethoxy)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl]-3-methylbenzoate (CID 154233016) is methyl 4-[(3aS,4R,9bR)-8-(cyclopropylmethoxy)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl]-3-methylbenzoate.
What is the SMILES notation for methyl 4-[(3aS,4R,9bR)-8-(cyclopropylmethoxy)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl]-3-methylbenzoate?
The canonical SMILES for methyl 4-[(3aS,4R,9bR)-8-(cyclopropylmethoxy)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl]-3-methylbenzoate is COC(=O)c1ccc([C@@H]2Nc3ccc(OCC4CC4)cc3[C@@H]3CCC[C@@H]32)c(C)c1.
What is the InChIKey of methyl 4-[(3aS,4R,9bR)-8-(cyclopropylmethoxy)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl]-3-methylbenzoate?
The InChIKey is JMGUOOJGHBKRSG-DPLHUUCSSA-N. The full InChI is InChI=1S/C25H29NO3/c1-15-12-17(25(27)28-2)8-10-19(15)24-21-5-3-4-20(21)22-13-18(9-11-23(22)26-24)29-14-16-6-7-16/h8-13,16,20-21,24,26H,3-7,14H2,1-2H3/t20-,21+,24+/m1/s1.
What are the key properties of methyl 4-[(3aS,4R,9bR)-8-(cyclopropylmethoxy)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl]-3-methylbenzoate?
methyl 4-[(3aS,4R,9bR)-8-(cyclopropylmethoxy)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl]-3-methylbenzoate has a molecular weight of 391.51 g/mol, XLogP of 5.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3aS,4R,9bR)-8-(cyclopropylmethoxy)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl]-3-methylbenzoate is sourced from PubChem (CID 154233016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).