3-[2-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)phenyl]ethoxy]-N-cyclopropyl-N-(2,2-dimethoxyethyl)propanamide

C26H40N2O4 — CID 129050139

IUPAC3-[2-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)phenyl]ethoxy]-N-cyclopropyl-N-(2,2-dimethoxyethyl)propanamide
SMILESCOC(CN(C(=O)CCOCCc1ccc(CN2CC3CCCC3C2)cc1)C1CC1)OC
InChIInChI=1S/C26H40N2O4/c1-30-26(31-2)19-28(24-10-11-24)25(29)13-15-32-14-12-20-6-8-21(9-7-20)16-27-17-22-4-3-5-23(22)18-27/h6-9,22-24,26H,3-5,10-19H2,1-2H3
InChIKeySJDZFCNYIUETSU-UHFFFAOYSA-N
MW444.62 g/mol
LogP3.48
Rot. Bonds13

About 3-[2-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)phenyl]ethoxy]-N-cyclopropyl-N-(2,2-dimethoxyethyl)propanamide

3-[2-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)phenyl]ethoxy]-N-cyclopropyl-N-(2,2-dimethoxyethyl)propanamide (PubChem CID 129050139) has the molecular formula C26H40N2O4 and a molecular weight of 444.62 g/mol. Its IUPAC name is 3-[2-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)phenyl]ethoxy]-N-cyclopropyl-N-(2,2-dimethoxyethyl)propanamide.

Molecular Properties

Compound Name3-[2-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)phenyl]ethoxy]-N-cyclopropyl-N-(2,2-dimethoxyethyl)propanamide
PubChem CID129050139
Molecular FormulaC26H40N2O4
Molecular Weight444.62 g/mol
Exact Mass444.30
IUPAC Name3-[2-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)phenyl]ethoxy]-N-cyclopropyl-N-(2,2-dimethoxyethyl)propanamide
SMILESCOC(CN(C(=O)CCOCCc1ccc(CN2CC3CCCC3C2)cc1)C1CC1)OC
InChIInChI=1S/C26H40N2O4/c1-30-26(31-2)19-28(24-10-11-24)25(29)13-15-32-14-12-20-6-8-21(9-7-20)16-27-17-22-4-3-5-23(22)18-27/h6-9,22-24,26H,3-5,10-19H2,1-2H3
InChIKeySJDZFCNYIUETSU-UHFFFAOYSA-N
XLogP3.48
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.62
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)phenyl]ethoxy]-N-cyclopropyl-N-(2,2-dimethoxyethyl)propanamide?
The IUPAC name of 3-[2-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)phenyl]ethoxy]-N-cyclopropyl-N-(2,2-dimethoxyethyl)propanamide (CID 129050139) is 3-[2-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)phenyl]ethoxy]-N-cyclopropyl-N-(2,2-dimethoxyethyl)propanamide.
What is the SMILES notation for 3-[2-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)phenyl]ethoxy]-N-cyclopropyl-N-(2,2-dimethoxyethyl)propanamide?
The canonical SMILES for 3-[2-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)phenyl]ethoxy]-N-cyclopropyl-N-(2,2-dimethoxyethyl)propanamide is COC(CN(C(=O)CCOCCc1ccc(CN2CC3CCCC3C2)cc1)C1CC1)OC.
What is the InChIKey of 3-[2-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)phenyl]ethoxy]-N-cyclopropyl-N-(2,2-dimethoxyethyl)propanamide?
The InChIKey is SJDZFCNYIUETSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N2O4/c1-30-26(31-2)19-28(24-10-11-24)25(29)13-15-32-14-12-20-6-8-21(9-7-20)16-27-17-22-4-3-5-23(22)18-27/h6-9,22-24,26H,3-5,10-19H2,1-2H3.
What are the key properties of 3-[2-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)phenyl]ethoxy]-N-cyclopropyl-N-(2,2-dimethoxyethyl)propanamide?
3-[2-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)phenyl]ethoxy]-N-cyclopropyl-N-(2,2-dimethoxyethyl)propanamide has a molecular weight of 444.62 g/mol, XLogP of 3.48, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)phenyl]ethoxy]-N-cyclopropyl-N-(2,2-dimethoxyethyl)propanamide is sourced from PubChem (CID 129050139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).