1-[5-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-methyl-4-propyl-1H-pyrrol-3-yl]ethanone;hydrochloride

C17H26ClN3O2 — CID 120655497

IUPAC1-[5-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-methyl-4-propyl-1H-pyrrol-3-yl]ethanone;hydrochloride
SMILESCCCc1c(C(=O)N2C[C@H]3CNC[C@H]3C2)[nH]c(C)c1C(C)=O.Cl
InChIInChI=1S/C17H25N3O2.ClH/c1-4-5-14-15(11(3)21)10(2)19-16(14)17(22)20-8-12-6-18-7-13(12)9-20;/h12-13,18-19H,4-9H2,1-3H3;1H/t12-,13+;
InChIKeyYICJNPGCGGKTPM-OEEJBDNKSA-N
MW339.87 g/mol
LogP2.19
Rot. Bonds4

About 1-[5-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-methyl-4-propyl-1H-pyrrol-3-yl]ethanone;hydrochloride

1-[5-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-methyl-4-propyl-1H-pyrrol-3-yl]ethanone;hydrochloride (PubChem CID 120655497) has the molecular formula C17H26ClN3O2 and a molecular weight of 339.87 g/mol. Its IUPAC name is 1-[5-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-methyl-4-propyl-1H-pyrrol-3-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name1-[5-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-methyl-4-propyl-1H-pyrrol-3-yl]ethanone;hydrochloride
PubChem CID120655497
Molecular FormulaC17H26ClN3O2
Molecular Weight339.87 g/mol
Exact Mass339.17
IUPAC Name1-[5-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-methyl-4-propyl-1H-pyrrol-3-yl]ethanone;hydrochloride
SMILESCCCc1c(C(=O)N2C[C@H]3CNC[C@H]3C2)[nH]c(C)c1C(C)=O.Cl
InChIInChI=1S/C17H25N3O2.ClH/c1-4-5-14-15(11(3)21)10(2)19-16(14)17(22)20-8-12-6-18-7-13(12)9-20;/h12-13,18-19H,4-9H2,1-3H3;1H/t12-,13+;
InChIKeyYICJNPGCGGKTPM-OEEJBDNKSA-N
XLogP2.19
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.87
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[5-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-methyl-4-propyl-1H-pyrrol-3-yl]ethanone;hydrochloride with MolForge

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Related Compounds

1-[5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-4-ethyl-2-methyl-1H-pyrrol-3-yl]ethanone
CID 120659774
1-[5-(3-aminopiperidine-1-carbonyl)-2-methyl-4-propyl-1H-pyrrol-3-yl]ethanone
CID 119379882
1-[5-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-2-methyl-4-propyl-1H-pyrrol-3-yl]ethanone
CID 119637574
1-[5-[4-(cyclopropylmethylamino)piperidine-1-carbonyl]-2-methyl-4-propyl-1H-pyrrol-3-yl]ethanone;hydrochloride
CID 119623871
1-(4-acetyl-5-methyl-3-propyl-1H-pyrrole-2-carbonyl)-N-(2-aminoethyl)piperidine-3-carboxamide
CID 119481082
1-[5-[4-(4-chlorobenzoyl)piperazine-1-carbonyl]-2-methyl-4-propyl-1H-pyrrol-3-yl]ethanone
CID 55828446
1-[2-methyl-5-[4-[(3R)-oxolan-3-yl]piperazine-1-carbonyl]-4-propyl-1H-pyrrol-3-yl]ethanone
CID 97028010
(3S,4S)-1-(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 120952217
4-acetyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-methyl-3-propyl-1H-pyrrole-2-carboxamide
CID 120946611
1-[5-[3-(aminomethyl)pyrrolidine-1-carbonyl]-4-ethyl-2-methyl-1H-pyrrol-3-yl]ethanone;hydrochloride
CID 119485122
4-acetyl-N-(3-amino-2,2-dimethylpropyl)-N,5-dimethyl-3-propyl-1H-pyrrole-2-carboxamide;hydrochloride
CID 119655121
1-[5-[(6S)-2-azaspiro[5.5]undec-9-ene-2-carbonyl]-2-methyl-4-propyl-1H-pyrrol-3-yl]ethanone
CID 99808117

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-methyl-4-propyl-1H-pyrrol-3-yl]ethanone;hydrochloride?
The IUPAC name of 1-[5-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-methyl-4-propyl-1H-pyrrol-3-yl]ethanone;hydrochloride (CID 120655497) is 1-[5-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-methyl-4-propyl-1H-pyrrol-3-yl]ethanone;hydrochloride.
What is the SMILES notation for 1-[5-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-methyl-4-propyl-1H-pyrrol-3-yl]ethanone;hydrochloride?
The canonical SMILES for 1-[5-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-methyl-4-propyl-1H-pyrrol-3-yl]ethanone;hydrochloride is CCCc1c(C(=O)N2C[C@H]3CNC[C@H]3C2)[nH]c(C)c1C(C)=O.Cl.
What is the InChIKey of 1-[5-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-methyl-4-propyl-1H-pyrrol-3-yl]ethanone;hydrochloride?
The InChIKey is YICJNPGCGGKTPM-OEEJBDNKSA-N. The full InChI is InChI=1S/C17H25N3O2.ClH/c1-4-5-14-15(11(3)21)10(2)19-16(14)17(22)20-8-12-6-18-7-13(12)9-20;/h12-13,18-19H,4-9H2,1-3H3;1H/t12-,13+;.
What are the key properties of 1-[5-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-methyl-4-propyl-1H-pyrrol-3-yl]ethanone;hydrochloride?
1-[5-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-methyl-4-propyl-1H-pyrrol-3-yl]ethanone;hydrochloride has a molecular weight of 339.87 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-methyl-4-propyl-1H-pyrrol-3-yl]ethanone;hydrochloride is sourced from PubChem (CID 120655497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).