4-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-N,N-dimethylpiperidine-1-carboxamide;hydrochloride

C16H29ClN4O3 — CID 154917666

IUPAC4-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-N,N-dimethylpiperidine-1-carboxamide;hydrochloride
SMILESCN(C)C(=O)N1CCC(C(=O)N2CC3CNCC3(CO)C2)CC1.Cl
InChIInChI=1S/C16H28N4O3.ClH/c1-18(2)15(23)19-5-3-12(4-6-19)14(22)20-8-13-7-17-9-16(13,10-20)11-21;/h12-13,17,21H,3-11H2,1-2H3;1H
InChIKeyTUGMCQHGRASVPC-UHFFFAOYSA-N
MW360.89 g/mol
LogP-0.16
Rot. Bonds2

About 4-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-N,N-dimethylpiperidine-1-carboxamide;hydrochloride

4-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-N,N-dimethylpiperidine-1-carboxamide;hydrochloride (PubChem CID 154917666) has the molecular formula C16H29ClN4O3 and a molecular weight of 360.89 g/mol. Its IUPAC name is 4-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-N,N-dimethylpiperidine-1-carboxamide;hydrochloride.

Molecular Properties

Compound Name4-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-N,N-dimethylpiperidine-1-carboxamide;hydrochloride
PubChem CID154917666
Molecular FormulaC16H29ClN4O3
Molecular Weight360.89 g/mol
Exact Mass360.19
IUPAC Name4-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-N,N-dimethylpiperidine-1-carboxamide;hydrochloride
SMILESCN(C)C(=O)N1CCC(C(=O)N2CC3CNCC3(CO)C2)CC1.Cl
InChIInChI=1S/C16H28N4O3.ClH/c1-18(2)15(23)19-5-3-12(4-6-19)14(22)20-8-13-7-17-9-16(13,10-20)11-21;/h12-13,17,21H,3-11H2,1-2H3;1H
InChIKeyTUGMCQHGRASVPC-UHFFFAOYSA-N
XLogP-0.16
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.89
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-N,N-dimethylpiperidine-1-carboxamide;hydrochloride?
The IUPAC name of 4-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-N,N-dimethylpiperidine-1-carboxamide;hydrochloride (CID 154917666) is 4-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-N,N-dimethylpiperidine-1-carboxamide;hydrochloride.
What is the SMILES notation for 4-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-N,N-dimethylpiperidine-1-carboxamide;hydrochloride?
The canonical SMILES for 4-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-N,N-dimethylpiperidine-1-carboxamide;hydrochloride is CN(C)C(=O)N1CCC(C(=O)N2CC3CNCC3(CO)C2)CC1.Cl.
What is the InChIKey of 4-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-N,N-dimethylpiperidine-1-carboxamide;hydrochloride?
The InChIKey is TUGMCQHGRASVPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O3.ClH/c1-18(2)15(23)19-5-3-12(4-6-19)14(22)20-8-13-7-17-9-16(13,10-20)11-21;/h12-13,17,21H,3-11H2,1-2H3;1H.
What are the key properties of 4-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-N,N-dimethylpiperidine-1-carboxamide;hydrochloride?
4-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-N,N-dimethylpiperidine-1-carboxamide;hydrochloride has a molecular weight of 360.89 g/mol, XLogP of -0.16, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-N,N-dimethylpiperidine-1-carboxamide;hydrochloride is sourced from PubChem (CID 154917666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).