(3aR,6aS)-3a-(3,4-dimethoxyphenyl)-4-ethyl-1-methyl-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-6-carbaldehyde

C19H27NO3 — CID 171567537

IUPAC(3aR,6aS)-3a-(3,4-dimethoxyphenyl)-4-ethyl-1-methyl-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-6-carbaldehyde
SMILESCCC1CC(C=O)[C@@H]2N(C)CC[C@]12c1ccc(OC)c(OC)c1
InChIInChI=1S/C19H27NO3/c1-5-14-10-13(12-21)18-19(14,8-9-20(18)2)15-6-7-16(22-3)17(11-15)23-4/h6-7,11-14,18H,5,8-10H2,1-4H3/t13?,14?,18-,19+/m0/s1
InChIKeyADAKKYCPAMOOFS-BDHCGPDFSA-N
MW317.43 g/mol
LogP2.89
Rot. Bonds5

About (3aR,6aS)-3a-(3,4-dimethoxyphenyl)-4-ethyl-1-methyl-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-6-carbaldehyde

(3aR,6aS)-3a-(3,4-dimethoxyphenyl)-4-ethyl-1-methyl-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-6-carbaldehyde (PubChem CID 171567537) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is (3aR,6aS)-3a-(3,4-dimethoxyphenyl)-4-ethyl-1-methyl-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-6-carbaldehyde.

Molecular Properties

Compound Name(3aR,6aS)-3a-(3,4-dimethoxyphenyl)-4-ethyl-1-methyl-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-6-carbaldehyde
PubChem CID171567537
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Name(3aR,6aS)-3a-(3,4-dimethoxyphenyl)-4-ethyl-1-methyl-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-6-carbaldehyde
SMILESCCC1CC(C=O)[C@@H]2N(C)CC[C@]12c1ccc(OC)c(OC)c1
InChIInChI=1S/C19H27NO3/c1-5-14-10-13(12-21)18-19(14,8-9-20(18)2)15-6-7-16(22-3)17(11-15)23-4/h6-7,11-14,18H,5,8-10H2,1-4H3/t13?,14?,18-,19+/m0/s1
InChIKeyADAKKYCPAMOOFS-BDHCGPDFSA-N
XLogP2.89
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 52.89
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

(1R,2R,6S)-6-(3,4-dimethoxyphenyl)-3-methyl-3-azatricyclo[5.2.1.02,6]decan-9-one
CID 171567587
3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indole-6-carbaldehyde
CID 174442870
(1R,2S,6R,7R,9S)-6-(3,4-dimethoxyphenyl)-3-methyl-3-azatricyclo[5.2.2.02,6]undecan-9-ol
CID 176592109
(3aR,4S,7aS)-3a-(3,4-dimethoxyphenyl)-1,4-dimethyl-2,3,4,5,7,7a-hexahydroindol-6-one
CID 171562778
3a-(3,4-dimethoxyphenyl)-1,4-dimethyl-2,3,4,5,7,7a-hexahydroindol-6-one
CID 171562815
(7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-one
CID 135081939
1-(3,4-dimethoxyphenyl)-2-ethylcyclopropan-1-amine
CID 79333872
3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-one;hydrochloride
CID 22210568
(3aS,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indole
CID 101424691
(3aR,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indole
CID 10989483
3a-(3,4-dimethoxyphenyl)-1-methylspiro[2,3,4,5,7,7a-hexahydroindole-6,1'-cyclobutane]
CID 171567589
4a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-quinolin-7-one
CID 102464596

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-3a-(3,4-dimethoxyphenyl)-4-ethyl-1-methyl-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-6-carbaldehyde?
The IUPAC name of (3aR,6aS)-3a-(3,4-dimethoxyphenyl)-4-ethyl-1-methyl-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-6-carbaldehyde (CID 171567537) is (3aR,6aS)-3a-(3,4-dimethoxyphenyl)-4-ethyl-1-methyl-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-6-carbaldehyde.
What is the SMILES notation for (3aR,6aS)-3a-(3,4-dimethoxyphenyl)-4-ethyl-1-methyl-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-6-carbaldehyde?
The canonical SMILES for (3aR,6aS)-3a-(3,4-dimethoxyphenyl)-4-ethyl-1-methyl-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-6-carbaldehyde is CCC1CC(C=O)[C@@H]2N(C)CC[C@]12c1ccc(OC)c(OC)c1.
What is the InChIKey of (3aR,6aS)-3a-(3,4-dimethoxyphenyl)-4-ethyl-1-methyl-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-6-carbaldehyde?
The InChIKey is ADAKKYCPAMOOFS-BDHCGPDFSA-N. The full InChI is InChI=1S/C19H27NO3/c1-5-14-10-13(12-21)18-19(14,8-9-20(18)2)15-6-7-16(22-3)17(11-15)23-4/h6-7,11-14,18H,5,8-10H2,1-4H3/t13?,14?,18-,19+/m0/s1.
What are the key properties of (3aR,6aS)-3a-(3,4-dimethoxyphenyl)-4-ethyl-1-methyl-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-6-carbaldehyde?
(3aR,6aS)-3a-(3,4-dimethoxyphenyl)-4-ethyl-1-methyl-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-6-carbaldehyde has a molecular weight of 317.43 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-3a-(3,4-dimethoxyphenyl)-4-ethyl-1-methyl-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-6-carbaldehyde is sourced from PubChem (CID 171567537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).