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

C27H42N2O4 — CID 129049932

IUPAC3-[2-[3-[2-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethyl]phenyl]ethoxy]-N-cyclopropyl-N-(2,2-dimethoxyethyl)propanamide
SMILESCOC(CN(C(=O)CCOCCc1cccc(CCN2C[C@H]3CCC[C@H]3C2)c1)C1CC1)OC
InChIInChI=1S/C27H42N2O4/c1-31-27(32-2)20-29(25-9-10-25)26(30)13-16-33-15-12-22-6-3-5-21(17-22)11-14-28-18-23-7-4-8-24(23)19-28/h3,5-6,17,23-25,27H,4,7-16,18-20H2,1-2H3/t23-,24+
InChIKeyBFLASVVUBCBKRS-PSWAGMNNSA-N
MW458.64 g/mol
LogP3.52
Rot. Bonds14

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

3-[2-[3-[2-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethyl]phenyl]ethoxy]-N-cyclopropyl-N-(2,2-dimethoxyethyl)propanamide (PubChem CID 129049932) has the molecular formula C27H42N2O4 and a molecular weight of 458.64 g/mol. Its IUPAC name is 3-[2-[3-[2-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethyl]phenyl]ethoxy]-N-cyclopropyl-N-(2,2-dimethoxyethyl)propanamide.

Molecular Properties

Compound Name3-[2-[3-[2-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethyl]phenyl]ethoxy]-N-cyclopropyl-N-(2,2-dimethoxyethyl)propanamide
PubChem CID129049932
Molecular FormulaC27H42N2O4
Molecular Weight458.64 g/mol
Exact Mass458.31
IUPAC Name3-[2-[3-[2-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethyl]phenyl]ethoxy]-N-cyclopropyl-N-(2,2-dimethoxyethyl)propanamide
SMILESCOC(CN(C(=O)CCOCCc1cccc(CCN2C[C@H]3CCC[C@H]3C2)c1)C1CC1)OC
InChIInChI=1S/C27H42N2O4/c1-31-27(32-2)20-29(25-9-10-25)26(30)13-16-33-15-12-22-6-3-5-21(17-22)11-14-28-18-23-7-4-8-24(23)19-28/h3,5-6,17,23-25,27H,4,7-16,18-20H2,1-2H3/t23-,24+
InChIKeyBFLASVVUBCBKRS-PSWAGMNNSA-N
XLogP3.52
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.64
LogP ≤ 53.52
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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Related Compounds

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
3-[2-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)phenyl]ethoxy]-N-(2,2-dimethoxyethyl)-N-propan-2-ylpropanamide
CID 129050055
N-cyclohexyl-N-(2,2-dimethoxyethyl)-3-[2-[3-(2-methyltetrazol-5-yl)phenyl]ethoxy]propanamide
CID 59290471
3-[2-[4-[[(3aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]phenyl]ethoxy]-N-(2,2-dimethoxyethyl)-N-ethylpropanamide
CID 129050277
[(3aR,6aS)-2-[[4-[2-[3-[cyclopropyl(2,2-dimethoxyethyl)amino]-3-oxopropoxy]ethyl]phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-(2-phenylphenyl)carbamate
CID 129050254
tert-butyl 3-[2-[3-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethyl]phenyl]ethoxy]propanoate;methyl N-(2-phenylphenyl)carbamate
CID 145294079
N-(2,2-dimethoxyethyl)-N-methyl-3-[2-[3-[2-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]ethoxy]propanamide;ethane
CID 142313752
[3-[cyclohexyl(2,2-dimethoxyethyl)amino]-3-oxopropyl]-[2-(3-fluorophenyl)ethyl]carbamic acid
CID 67545880
[(3aR)-2-[2-[3-[2-[3-[cyclopentyl-[2-[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]ethyl]amino]-3-oxopropoxy]ethyl]phenyl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-(2-phenylphenyl)carbamate
CID 129050319
N-butyl-N-(2,2-dimethoxyethyl)-3-[2-[3-[2-[4-(6-methyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanamide
CID 134394719
3-[2-[3-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethyl]phenyl]ethoxy]-N-ethyl-N-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]propanamide;ethane;methane;methyl formate;N-methyl-2-phenylaniline
CID 145294147
carbanide;ethane;2-(2-phenylethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;tungsten;yttrium
CID 159349372

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[2-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethyl]phenyl]ethoxy]-N-cyclopropyl-N-(2,2-dimethoxyethyl)propanamide?
The IUPAC name of 3-[2-[3-[2-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethyl]phenyl]ethoxy]-N-cyclopropyl-N-(2,2-dimethoxyethyl)propanamide (CID 129049932) is 3-[2-[3-[2-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethyl]phenyl]ethoxy]-N-cyclopropyl-N-(2,2-dimethoxyethyl)propanamide.
What is the SMILES notation for 3-[2-[3-[2-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethyl]phenyl]ethoxy]-N-cyclopropyl-N-(2,2-dimethoxyethyl)propanamide?
The canonical SMILES for 3-[2-[3-[2-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethyl]phenyl]ethoxy]-N-cyclopropyl-N-(2,2-dimethoxyethyl)propanamide is COC(CN(C(=O)CCOCCc1cccc(CCN2C[C@H]3CCC[C@H]3C2)c1)C1CC1)OC.
What is the InChIKey of 3-[2-[3-[2-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethyl]phenyl]ethoxy]-N-cyclopropyl-N-(2,2-dimethoxyethyl)propanamide?
The InChIKey is BFLASVVUBCBKRS-PSWAGMNNSA-N. The full InChI is InChI=1S/C27H42N2O4/c1-31-27(32-2)20-29(25-9-10-25)26(30)13-16-33-15-12-22-6-3-5-21(17-22)11-14-28-18-23-7-4-8-24(23)19-28/h3,5-6,17,23-25,27H,4,7-16,18-20H2,1-2H3/t23-,24+.
What are the key properties of 3-[2-[3-[2-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethyl]phenyl]ethoxy]-N-cyclopropyl-N-(2,2-dimethoxyethyl)propanamide?
3-[2-[3-[2-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethyl]phenyl]ethoxy]-N-cyclopropyl-N-(2,2-dimethoxyethyl)propanamide has a molecular weight of 458.64 g/mol, XLogP of 3.52, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[2-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethyl]phenyl]ethoxy]-N-cyclopropyl-N-(2,2-dimethoxyethyl)propanamide is sourced from PubChem (CID 129049932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).