[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl)methanone

C22H29N3O2 — CID 120660054

IUPAC[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl)methanone
SMILESO=C(C1CC2CCCCC2N1C(=O)c1ccccc1)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C22H29N3O2/c26-21(15-6-2-1-3-7-15)25-19-9-5-4-8-16(19)10-20(25)22(27)24-13-17-11-23-12-18(17)14-24/h1-3,6-7,16-20,23H,4-5,8-14H2/t16?,17-,18+,19?,20?
InChIKeySNZDUGZTTUGTNC-HGVRWNOSSA-N
MW367.49 g/mol
LogP2.14
Rot. Bonds2

About [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl)methanone

[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl)methanone (PubChem CID 120660054) has the molecular formula C22H29N3O2 and a molecular weight of 367.49 g/mol. Its IUPAC name is [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl)methanone.

Molecular Properties

Compound Name[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl)methanone
PubChem CID120660054
Molecular FormulaC22H29N3O2
Molecular Weight367.49 g/mol
Exact Mass367.23
IUPAC Name[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl)methanone
SMILESO=C(C1CC2CCCCC2N1C(=O)c1ccccc1)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C22H29N3O2/c26-21(15-6-2-1-3-7-15)25-19-9-5-4-8-16(19)10-20(25)22(27)24-13-17-11-23-12-18(17)14-24/h1-3,6-7,16-20,23H,4-5,8-14H2/t16?,17-,18+,19?,20?
InChIKeySNZDUGZTTUGTNC-HGVRWNOSSA-N
XLogP2.14
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl)methanone with MolForge

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Related Compounds

1-(1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 119354443
1-(1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl)piperidine-4-carboxamide
CID 119109669
[3-(aminomethyl)pyrrolidin-1-yl]-(1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl)methanone;hydrochloride
CID 119485168
(1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119544723
methyl (2S,3aS,7aS)-1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 11162004
3-[[(2S,3aS,7aR)-1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]propanoic acid
CID 129466820
1-benzoyl-N-(2-piperidin-3-ylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride
CID 119557144
methyl 2-[[(2S,3aR,7aR)-1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]acetate
CID 124776472
2-[(1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl)amino]propanoic acid
CID 119225256
N-(3-aminopropyl)-1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride
CID 119406820
[(1S,2S)-2-phenylcyclopropyl]-[2-(pyrrolidine-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]methanone
CID 67825568
1-benzoyl-N-(1-phenylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 112805006

Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl)methanone?
The IUPAC name of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl)methanone (CID 120660054) is [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl)methanone.
What is the SMILES notation for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl)methanone?
The canonical SMILES for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl)methanone is O=C(C1CC2CCCCC2N1C(=O)c1ccccc1)N1C[C@H]2CNC[C@H]2C1.
What is the InChIKey of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl)methanone?
The InChIKey is SNZDUGZTTUGTNC-HGVRWNOSSA-N. The full InChI is InChI=1S/C22H29N3O2/c26-21(15-6-2-1-3-7-15)25-19-9-5-4-8-16(19)10-20(25)22(27)24-13-17-11-23-12-18(17)14-24/h1-3,6-7,16-20,23H,4-5,8-14H2/t16?,17-,18+,19?,20?.
What are the key properties of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl)methanone?
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl)methanone has a molecular weight of 367.49 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl)methanone is sourced from PubChem (CID 120660054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).