[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-[ethyl(propyl)amino]phenyl]methanone

C18H27N3O — CID 120656272

IUPAC[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-[ethyl(propyl)amino]phenyl]methanone
SMILESCCCN(CC)c1ccc(C(=O)N2C[C@H]3CNC[C@H]3C2)cc1
InChIInChI=1S/C18H27N3O/c1-3-9-20(4-2)17-7-5-14(6-8-17)18(22)21-12-15-10-19-11-16(15)13-21/h5-8,15-16,19H,3-4,9-13H2,1-2H3/t15-,16+
InChIKeyPCVSLBHZMBLZHX-IYBDPMFKSA-N
MW301.43 g/mol
LogP2.21
Rot. Bonds5

About [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-[ethyl(propyl)amino]phenyl]methanone

[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-[ethyl(propyl)amino]phenyl]methanone (PubChem CID 120656272) has the molecular formula C18H27N3O and a molecular weight of 301.43 g/mol. Its IUPAC name is [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-[ethyl(propyl)amino]phenyl]methanone.

Molecular Properties

Compound Name[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-[ethyl(propyl)amino]phenyl]methanone
PubChem CID120656272
Molecular FormulaC18H27N3O
Molecular Weight301.43 g/mol
Exact Mass301.22
IUPAC Name[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-[ethyl(propyl)amino]phenyl]methanone
SMILESCCCN(CC)c1ccc(C(=O)N2C[C@H]3CNC[C@H]3C2)cc1
InChIInChI=1S/C18H27N3O/c1-3-9-20(4-2)17-7-5-14(6-8-17)18(22)21-12-15-10-19-11-16(15)13-21/h5-8,15-16,19H,3-4,9-13H2,1-2H3/t15-,16+
InChIKeyPCVSLBHZMBLZHX-IYBDPMFKSA-N
XLogP2.21
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-[ethyl(propyl)amino]phenyl]methanone with MolForge

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Related Compounds

[(3R)-3-aminopyrrolidin-1-yl]-[4-[ethyl(propyl)amino]phenyl]methanone;dihydrochloride
CID 119409534
[4-[ethyl(propyl)amino]phenyl]-[3-(methylamino)piperidin-1-yl]methanone;dihydrochloride
CID 119487943
[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-pyridin-4-ylmethanone
CID 97031337
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(methoxymethyl)phenyl]methanone;hydrochloride
CID 120656789
(2S,3S)-1-[4-[ethyl(propyl)amino]benzoyl]-2-methylpiperidine-3-carboxylic acid
CID 122116337
[4-(diethylamino)phenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 79030131
1-[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]-3-propan-2-ylurea
CID 120657026
N-[[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]methyl]ethanesulfonamide;hydrochloride
CID 120659487
[4-[ethyl(propyl)amino]phenyl]-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone;dihydrochloride
CID 120833392
4-[ethyl(propyl)amino]-N-(2-pyrrolidin-3-ylethyl)benzamide
CID 119533737
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(3-methoxypropoxy)phenyl]methanone
CID 120656604
N-[[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]methyl]-2,2-dimethylpropanamide
CID 120655760

Frequently Asked Questions

What is the IUPAC name of [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-[ethyl(propyl)amino]phenyl]methanone?
The IUPAC name of [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-[ethyl(propyl)amino]phenyl]methanone (CID 120656272) is [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-[ethyl(propyl)amino]phenyl]methanone.
What is the SMILES notation for [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-[ethyl(propyl)amino]phenyl]methanone?
The canonical SMILES for [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-[ethyl(propyl)amino]phenyl]methanone is CCCN(CC)c1ccc(C(=O)N2C[C@H]3CNC[C@H]3C2)cc1.
What is the InChIKey of [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-[ethyl(propyl)amino]phenyl]methanone?
The InChIKey is PCVSLBHZMBLZHX-IYBDPMFKSA-N. The full InChI is InChI=1S/C18H27N3O/c1-3-9-20(4-2)17-7-5-14(6-8-17)18(22)21-12-15-10-19-11-16(15)13-21/h5-8,15-16,19H,3-4,9-13H2,1-2H3/t15-,16+.
What are the key properties of [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-[ethyl(propyl)amino]phenyl]methanone?
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-[ethyl(propyl)amino]phenyl]methanone has a molecular weight of 301.43 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-[ethyl(propyl)amino]phenyl]methanone is sourced from PubChem (CID 120656272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).