5-(1,4-dioxepan-6-ylmethyl)-3a-(2-phenylethyl)-2-propyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole

C23H36N2O2 — CID 138386597

IUPAC5-(1,4-dioxepan-6-ylmethyl)-3a-(2-phenylethyl)-2-propyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCCCN1CC2CN(CC3COCCOC3)CC2(CCc2ccccc2)C1
InChIInChI=1S/C23H36N2O2/c1-2-10-24-14-22-15-25(13-21-16-26-11-12-27-17-21)19-23(22,18-24)9-8-20-6-4-3-5-7-20/h3-7,21-22H,2,8-19H2,1H3
InChIKeyRONRACIMOHEXOZ-UHFFFAOYSA-N
MW372.55 g/mol
LogP2.93
Rot. Bonds7

About 5-(1,4-dioxepan-6-ylmethyl)-3a-(2-phenylethyl)-2-propyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole

5-(1,4-dioxepan-6-ylmethyl)-3a-(2-phenylethyl)-2-propyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 138386597) has the molecular formula C23H36N2O2 and a molecular weight of 372.55 g/mol. Its IUPAC name is 5-(1,4-dioxepan-6-ylmethyl)-3a-(2-phenylethyl)-2-propyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name5-(1,4-dioxepan-6-ylmethyl)-3a-(2-phenylethyl)-2-propyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID138386597
Molecular FormulaC23H36N2O2
Molecular Weight372.55 g/mol
Exact Mass372.28
IUPAC Name5-(1,4-dioxepan-6-ylmethyl)-3a-(2-phenylethyl)-2-propyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCCCN1CC2CN(CC3COCCOC3)CC2(CCc2ccccc2)C1
InChIInChI=1S/C23H36N2O2/c1-2-10-24-14-22-15-25(13-21-16-26-11-12-27-17-21)19-23(22,18-24)9-8-20-6-4-3-5-7-20/h3-7,21-22H,2,8-19H2,1H3
InChIKeyRONRACIMOHEXOZ-UHFFFAOYSA-N
XLogP2.93
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.55
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(1,4-dioxepan-6-ylmethyl)-3a-(2-phenylethyl)-2-propyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of 5-(1,4-dioxepan-6-ylmethyl)-3a-(2-phenylethyl)-2-propyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole (CID 138386597) is 5-(1,4-dioxepan-6-ylmethyl)-3a-(2-phenylethyl)-2-propyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 5-(1,4-dioxepan-6-ylmethyl)-3a-(2-phenylethyl)-2-propyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for 5-(1,4-dioxepan-6-ylmethyl)-3a-(2-phenylethyl)-2-propyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole is CCCN1CC2CN(CC3COCCOC3)CC2(CCc2ccccc2)C1.
What is the InChIKey of 5-(1,4-dioxepan-6-ylmethyl)-3a-(2-phenylethyl)-2-propyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is RONRACIMOHEXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N2O2/c1-2-10-24-14-22-15-25(13-21-16-26-11-12-27-17-21)19-23(22,18-24)9-8-20-6-4-3-5-7-20/h3-7,21-22H,2,8-19H2,1H3.
What are the key properties of 5-(1,4-dioxepan-6-ylmethyl)-3a-(2-phenylethyl)-2-propyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole?
5-(1,4-dioxepan-6-ylmethyl)-3a-(2-phenylethyl)-2-propyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 372.55 g/mol, XLogP of 2.93, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,4-dioxepan-6-ylmethyl)-3a-(2-phenylethyl)-2-propyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 138386597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).