(3-chlorophenyl)-[3-[[4-[(2-methylpropan-2-yl)oxy]phenoxy]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methanone;propane

C28H38ClNO3 — CID 144882585

IUPAC(3-chlorophenyl)-[3-[[4-[(2-methylpropan-2-yl)oxy]phenoxy]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methanone;propane
SMILESCC(C)(C)Oc1ccc(OCC2C3CCCC3CN2C(=O)c2cccc(Cl)c2)cc1.CCC
InChIInChI=1S/C25H30ClNO3.C3H8/c1-25(2,3)30-21-12-10-20(11-13-21)29-16-23-22-9-5-7-18(22)15-27(23)24(28)17-6-4-8-19(26)14-17;1-3-2/h4,6,8,10-14,18,22-23H,5,7,9,15-16H2,1-3H3;3H2,1-2H3
InChIKeyJJYMCKUHBCZQER-UHFFFAOYSA-N
MW472.07 g/mol
LogP7.25
Rot. Bonds5

About (3-chlorophenyl)-[3-[[4-[(2-methylpropan-2-yl)oxy]phenoxy]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methanone;propane

(3-chlorophenyl)-[3-[[4-[(2-methylpropan-2-yl)oxy]phenoxy]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methanone;propane (PubChem CID 144882585) has the molecular formula C28H38ClNO3 and a molecular weight of 472.07 g/mol. Its IUPAC name is (3-chlorophenyl)-[3-[[4-[(2-methylpropan-2-yl)oxy]phenoxy]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methanone;propane.

Molecular Properties

Compound Name(3-chlorophenyl)-[3-[[4-[(2-methylpropan-2-yl)oxy]phenoxy]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methanone;propane
PubChem CID144882585
Molecular FormulaC28H38ClNO3
Molecular Weight472.07 g/mol
Exact Mass471.25
IUPAC Name(3-chlorophenyl)-[3-[[4-[(2-methylpropan-2-yl)oxy]phenoxy]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methanone;propane
SMILESCC(C)(C)Oc1ccc(OCC2C3CCCC3CN2C(=O)c2cccc(Cl)c2)cc1.CCC
InChIInChI=1S/C25H30ClNO3.C3H8/c1-25(2,3)30-21-12-10-20(11-13-21)29-16-23-22-9-5-7-18(22)15-27(23)24(28)17-6-4-8-19(26)14-17;1-3-2/h4,6,8,10-14,18,22-23H,5,7,9,15-16H2,1-3H3;3H2,1-2H3
InChIKeyJJYMCKUHBCZQER-UHFFFAOYSA-N
XLogP7.25
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.07
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3-chlorophenyl)-[3-[[4-[(2-methylpropan-2-yl)oxy]phenoxy]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methanone;propane 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

(3-bromophenyl)-[2-[[4-[(2-methylpropan-2-yl)oxy]phenoxy]methyl]pyrrolidin-1-yl]methanone
CID 118210863
(3-chlorophenyl)-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone
CID 66210254
[4-[[1-(3-chlorobenzoyl)piperidin-4-yl]methoxy]phenyl]-pyrrolidin-1-ylmethanone
CID 53150363
(3-chlorophenyl)-(3-ethoxypiperidin-1-yl)methanone
CID 42656405
[4-[[(3R)-1-(3-chlorobenzoyl)piperidin-3-yl]methoxy]phenyl]-piperidin-1-ylmethanone
CID 95097466
(3-chlorophenyl)-[(2R)-2-ethylpiperidin-1-yl]methanone
CID 1206104
[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(3-chlorophenyl)methanone
CID 102787642
[(3aS,7R,7aS)-7-ethoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-(3-chlorophenyl)methanone
CID 97484651
(3-chlorophenyl)-[(3S)-3-[[4-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]methanone
CID 93223760
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(3-chlorophenyl)ethanone
CID 115560604
[3-[[(3S)-1-(3-chlorobenzoyl)piperidin-3-yl]methoxy]phenyl]-piperidin-1-ylmethanone
CID 92900752
3-chloro-N'-[4-[[(2S)-oxolan-2-yl]methoxy]benzoyl]benzohydrazide
CID 2108807

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)-[3-[[4-[(2-methylpropan-2-yl)oxy]phenoxy]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methanone;propane?
The IUPAC name of (3-chlorophenyl)-[3-[[4-[(2-methylpropan-2-yl)oxy]phenoxy]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methanone;propane (CID 144882585) is (3-chlorophenyl)-[3-[[4-[(2-methylpropan-2-yl)oxy]phenoxy]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methanone;propane.
What is the SMILES notation for (3-chlorophenyl)-[3-[[4-[(2-methylpropan-2-yl)oxy]phenoxy]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methanone;propane?
The canonical SMILES for (3-chlorophenyl)-[3-[[4-[(2-methylpropan-2-yl)oxy]phenoxy]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methanone;propane is CC(C)(C)Oc1ccc(OCC2C3CCCC3CN2C(=O)c2cccc(Cl)c2)cc1.CCC.
What is the InChIKey of (3-chlorophenyl)-[3-[[4-[(2-methylpropan-2-yl)oxy]phenoxy]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methanone;propane?
The InChIKey is JJYMCKUHBCZQER-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClNO3.C3H8/c1-25(2,3)30-21-12-10-20(11-13-21)29-16-23-22-9-5-7-18(22)15-27(23)24(28)17-6-4-8-19(26)14-17;1-3-2/h4,6,8,10-14,18,22-23H,5,7,9,15-16H2,1-3H3;3H2,1-2H3.
What are the key properties of (3-chlorophenyl)-[3-[[4-[(2-methylpropan-2-yl)oxy]phenoxy]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methanone;propane?
(3-chlorophenyl)-[3-[[4-[(2-methylpropan-2-yl)oxy]phenoxy]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methanone;propane has a molecular weight of 472.07 g/mol, XLogP of 7.25, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)-[3-[[4-[(2-methylpropan-2-yl)oxy]phenoxy]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methanone;propane is sourced from PubChem (CID 144882585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).