2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbaldehyde

C19H27N3O2 — CID 139401298

IUPAC2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbaldehyde
SMILESO=CN1CC2CN(Cc3ccc(CN4CCOCC4)cc3)CC2C1
InChIInChI=1S/C19H27N3O2/c23-15-22-13-18-11-21(12-19(18)14-22)10-17-3-1-16(2-4-17)9-20-5-7-24-8-6-20/h1-4,15,18-19H,5-14H2
InChIKeyVWDGCGYADYKDNF-UHFFFAOYSA-N
MW329.44 g/mol
LogP1.04
Rot. Bonds5

About 2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbaldehyde

2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbaldehyde (PubChem CID 139401298) has the molecular formula C19H27N3O2 and a molecular weight of 329.44 g/mol. Its IUPAC name is 2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbaldehyde.

Molecular Properties

Compound Name2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbaldehyde
PubChem CID139401298
Molecular FormulaC19H27N3O2
Molecular Weight329.44 g/mol
Exact Mass329.21
IUPAC Name2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbaldehyde
SMILESO=CN1CC2CN(Cc3ccc(CN4CCOCC4)cc3)CC2C1
InChIInChI=1S/C19H27N3O2/c23-15-22-13-18-11-21(12-19(18)14-22)10-17-3-1-16(2-4-17)9-20-5-7-24-8-6-20/h1-4,15,18-19H,5-14H2
InChIKeyVWDGCGYADYKDNF-UHFFFAOYSA-N
XLogP1.04
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-[[4-(2,2-dimethylpropyl)phenyl]methyl]morpholine
CID 59743834
7-benzyl-16-bromo-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane
CID 177071319
2-amino-N-[4-(morpholin-4-ylmethyl)phenyl]acetamide
CID 60672694
4-[[4-[4-(piperidin-1-ylmethyl)phenyl]phenyl]methyl]morpholine
CID 44588214
dilithium;4-benzylmorpholine;sulfite
CID 160525639
CID 59303659
CID 59303659
4-[[4-[(E)-2-iodoethenyl]phenyl]methyl]morpholine
CID 59417267
(3aS,4R,6aS)-2-benzyl-N-(2-morpholin-4-ylethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine
CID 99858578
N-[4-(morpholin-4-ylmethyl)phenyl]-2-(prop-2-enylamino)acetamide
CID 78912261
1-[4-(morpholin-4-ylmethyl)phenyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672092
4-[[4-(1,3-dihydroisoindol-2-ylsulfonyl)phenyl]methyl]morpholine
CID 71063992
N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]hydroxylamine
CID 117318560

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbaldehyde?
The IUPAC name of 2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbaldehyde (CID 139401298) is 2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbaldehyde.
What is the SMILES notation for 2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbaldehyde?
The canonical SMILES for 2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbaldehyde is O=CN1CC2CN(Cc3ccc(CN4CCOCC4)cc3)CC2C1.
What is the InChIKey of 2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbaldehyde?
The InChIKey is VWDGCGYADYKDNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2/c23-15-22-13-18-11-21(12-19(18)14-22)10-17-3-1-16(2-4-17)9-20-5-7-24-8-6-20/h1-4,15,18-19H,5-14H2.
What are the key properties of 2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbaldehyde?
2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbaldehyde has a molecular weight of 329.44 g/mol, XLogP of 1.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbaldehyde is sourced from PubChem (CID 139401298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).