4-ethyl-5-(1-ethylazepan-4-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

C16H31N3 — CID 66209077

IUPAC4-ethyl-5-(1-ethylazepan-4-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCCC1C2CNCC2CN1C1CCCN(CC)CC1
InChIInChI=1S/C16H31N3/c1-3-16-15-11-17-10-13(15)12-19(16)14-6-5-8-18(4-2)9-7-14/h13-17H,3-12H2,1-2H3
InChIKeyCELRGFIIVLWTIK-UHFFFAOYSA-N
MW265.44 g/mol
LogP1.79
Rot. Bonds3

About 4-ethyl-5-(1-ethylazepan-4-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

4-ethyl-5-(1-ethylazepan-4-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 66209077) has the molecular formula C16H31N3 and a molecular weight of 265.44 g/mol. Its IUPAC name is 4-ethyl-5-(1-ethylazepan-4-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name4-ethyl-5-(1-ethylazepan-4-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID66209077
Molecular FormulaC16H31N3
Molecular Weight265.44 g/mol
Exact Mass265.25
IUPAC Name4-ethyl-5-(1-ethylazepan-4-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCCC1C2CNCC2CN1C1CCCN(CC)CC1
InChIInChI=1S/C16H31N3/c1-3-16-15-11-17-10-13(15)12-19(16)14-6-5-8-18(4-2)9-7-14/h13-17H,3-12H2,1-2H3
InChIKeyCELRGFIIVLWTIK-UHFFFAOYSA-N
XLogP1.79
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.44
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-ethyl-5-(oxepan-4-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66209078
4-ethyl-5-(4-methylcyclohexyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66209662
5-(4-tert-butylcyclohexyl)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66207709
4-ethyl-5-(1-oxaspiro[5.5]undecan-4-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 79902262
5-(2-tert-butylcyclohexyl)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66210419
4-methyl-5-(1-propan-2-ylazepan-4-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66212234
(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-(3-methylpiperidin-1-yl)methanone
CID 79163563
5-cyclohexylsulfonyl-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66208922
5-(1-ethylpiperidin-4-yl)-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 66242710
5-(1-cyclopropylethyl)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66210236
4-ethyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66208678
cyclopropyl-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone
CID 66210068

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-(1-ethylazepan-4-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of 4-ethyl-5-(1-ethylazepan-4-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 66209077) is 4-ethyl-5-(1-ethylazepan-4-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 4-ethyl-5-(1-ethylazepan-4-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for 4-ethyl-5-(1-ethylazepan-4-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is CCC1C2CNCC2CN1C1CCCN(CC)CC1.
What is the InChIKey of 4-ethyl-5-(1-ethylazepan-4-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is CELRGFIIVLWTIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3/c1-3-16-15-11-17-10-13(15)12-19(16)14-6-5-8-18(4-2)9-7-14/h13-17H,3-12H2,1-2H3.
What are the key properties of 4-ethyl-5-(1-ethylazepan-4-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
4-ethyl-5-(1-ethylazepan-4-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 265.44 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-(1-ethylazepan-4-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 66209077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).