[(2S,3aS,6aS)-1-(4-naphthalen-2-yl-4-oxobutanoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl] benzyl carbonate

C29H29NO5 — CID 70366858

IUPAC[(2S,3aS,6aS)-1-(4-naphthalen-2-yl-4-oxobutanoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl] benzyl carbonate
SMILESO=C(OCc1ccccc1)O[C@H]1C[C@@H]2CCC[C@@H]2N1C(=O)CCC(=O)c1ccc2ccccc2c1
InChIInChI=1S/C29H29NO5/c31-26(24-14-13-21-9-4-5-10-22(21)17-24)15-16-27(32)30-25-12-6-11-23(25)18-28(30)35-29(33)34-19-20-7-2-1-3-8-20/h1-5,7-10,13-14,17,23,25,28H,6,11-12,15-16,18-19H2/t23-,25-,28-/m0/s1
InChIKeyVNRHBUUILGLPOO-AGJHTDJMSA-N
MW471.55 g/mol
LogP5.88
Rot. Bonds7

About [(2S,3aS,6aS)-1-(4-naphthalen-2-yl-4-oxobutanoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl] benzyl carbonate

[(2S,3aS,6aS)-1-(4-naphthalen-2-yl-4-oxobutanoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl] benzyl carbonate (PubChem CID 70366858) has the molecular formula C29H29NO5 and a molecular weight of 471.55 g/mol. Its IUPAC name is [(2S,3aS,6aS)-1-(4-naphthalen-2-yl-4-oxobutanoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl] benzyl carbonate.

Molecular Properties

Compound Name[(2S,3aS,6aS)-1-(4-naphthalen-2-yl-4-oxobutanoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl] benzyl carbonate
PubChem CID70366858
Molecular FormulaC29H29NO5
Molecular Weight471.55 g/mol
Exact Mass471.20
IUPAC Name[(2S,3aS,6aS)-1-(4-naphthalen-2-yl-4-oxobutanoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl] benzyl carbonate
SMILESO=C(OCc1ccccc1)O[C@H]1C[C@@H]2CCC[C@@H]2N1C(=O)CCC(=O)c1ccc2ccccc2c1
InChIInChI=1S/C29H29NO5/c31-26(24-14-13-21-9-4-5-10-22(21)17-24)15-16-27(32)30-25-12-6-11-23(25)18-28(30)35-29(33)34-19-20-7-2-1-3-8-20/h1-5,7-10,13-14,17,23,25,28H,6,11-12,15-16,18-19H2/t23-,25-,28-/m0/s1
InChIKeyVNRHBUUILGLPOO-AGJHTDJMSA-N
XLogP5.88
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.55
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(2S,3aS,6aS)-1-(4-naphthalen-2-yl-4-oxobutanoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl] benzyl carbonate 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

benzyl (2S,3aS,6aS)-2-phenylmethoxycarbonyloxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
CID 67831687
[3-[(2S,3aR,7aR)-2-phenylmethoxycarbonyloxy-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-oxopropyl] trifluoromethanesulfonate
CID 88711139
1,4-dinaphthalen-2-ylbutane-1,4-dione
CID 593323
benzyl 2-naphthalen-2-yl-2-oxoacetate
CID 18370584
ethyl (2S)-2-[[(2S)-1-[(2S,3aS,7aS)-2-phenylmethoxycarbonyloxy-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate
CID 70424462
benzyl (2S,3aS)-1-acetyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 134332338
[(2S,3aR,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl] benzyl carbonate
CID 70401750
benzyl 3-hydroxy-3-naphthalen-2-yl-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171956442
benzyl 2-(2-bromoacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
CID 104700664
benzyl 1-(2-oxopropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 13326441
benzyl (2S,3aS,7aS)-1-(2-methylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 71154257
1-O-benzyl 2-O-ethyl (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate
CID 86597994

Frequently Asked Questions

What is the IUPAC name of [(2S,3aS,6aS)-1-(4-naphthalen-2-yl-4-oxobutanoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl] benzyl carbonate?
The IUPAC name of [(2S,3aS,6aS)-1-(4-naphthalen-2-yl-4-oxobutanoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl] benzyl carbonate (CID 70366858) is [(2S,3aS,6aS)-1-(4-naphthalen-2-yl-4-oxobutanoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl] benzyl carbonate.
What is the SMILES notation for [(2S,3aS,6aS)-1-(4-naphthalen-2-yl-4-oxobutanoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl] benzyl carbonate?
The canonical SMILES for [(2S,3aS,6aS)-1-(4-naphthalen-2-yl-4-oxobutanoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl] benzyl carbonate is O=C(OCc1ccccc1)O[C@H]1C[C@@H]2CCC[C@@H]2N1C(=O)CCC(=O)c1ccc2ccccc2c1.
What is the InChIKey of [(2S,3aS,6aS)-1-(4-naphthalen-2-yl-4-oxobutanoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl] benzyl carbonate?
The InChIKey is VNRHBUUILGLPOO-AGJHTDJMSA-N. The full InChI is InChI=1S/C29H29NO5/c31-26(24-14-13-21-9-4-5-10-22(21)17-24)15-16-27(32)30-25-12-6-11-23(25)18-28(30)35-29(33)34-19-20-7-2-1-3-8-20/h1-5,7-10,13-14,17,23,25,28H,6,11-12,15-16,18-19H2/t23-,25-,28-/m0/s1.
What are the key properties of [(2S,3aS,6aS)-1-(4-naphthalen-2-yl-4-oxobutanoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl] benzyl carbonate?
[(2S,3aS,6aS)-1-(4-naphthalen-2-yl-4-oxobutanoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl] benzyl carbonate has a molecular weight of 471.55 g/mol, XLogP of 5.88, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3aS,6aS)-1-(4-naphthalen-2-yl-4-oxobutanoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl] benzyl carbonate is sourced from PubChem (CID 70366858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).