3-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)phenoxy]-N-[2-[[2-[2-[(1Z)-buta-1,3-dienyl]-4-hydroxy-3-(methylamino)phenyl]-2-hydroxyethyl]amino]ethyl]-N-methylpropanamide

C33H46N4O4 — CID 145294123

IUPAC3-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)phenoxy]-N-[2-[[2-[2-[(1Z)-buta-1,3-dienyl]-4-hydroxy-3-(methylamino)phenyl]-2-hydroxyethyl]amino]ethyl]-N-methylpropanamide
SMILESC=C/C=C\c1c(C(O)CNCCN(C)C(=O)CCOc2ccc(CN3CC4CCCC4C3)cc2)ccc(O)c1NC
InChIInChI=1S/C33H46N4O4/c1-4-5-9-29-28(14-15-30(38)33(29)34-2)31(39)20-35-17-18-36(3)32(40)16-19-41-27-12-10-24(11-13-27)21-37-22-25-7-6-8-26(25)23-37/h4-5,9-15,25-26,31,34-35,38-39H,1,6-8,16-23H2,2-3H3/b9-5-
InChIKeyIOBRJVISCBLPHY-UITAMQMPSA-N
MW562.76 g/mol
LogP4.42
Rot. Bonds15

About 3-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)phenoxy]-N-[2-[[2-[2-[(1Z)-buta-1,3-dienyl]-4-hydroxy-3-(methylamino)phenyl]-2-hydroxyethyl]amino]ethyl]-N-methylpropanamide

3-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)phenoxy]-N-[2-[[2-[2-[(1Z)-buta-1,3-dienyl]-4-hydroxy-3-(methylamino)phenyl]-2-hydroxyethyl]amino]ethyl]-N-methylpropanamide (PubChem CID 145294123) has the molecular formula C33H46N4O4 and a molecular weight of 562.76 g/mol. Its IUPAC name is 3-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)phenoxy]-N-[2-[[2-[2-[(1Z)-buta-1,3-dienyl]-4-hydroxy-3-(methylamino)phenyl]-2-hydroxyethyl]amino]ethyl]-N-methylpropanamide.

Molecular Properties

Compound Name3-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)phenoxy]-N-[2-[[2-[2-[(1Z)-buta-1,3-dienyl]-4-hydroxy-3-(methylamino)phenyl]-2-hydroxyethyl]amino]ethyl]-N-methylpropanamide
PubChem CID145294123
Molecular FormulaC33H46N4O4
Molecular Weight562.76 g/mol
Exact Mass562.35
IUPAC Name3-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)phenoxy]-N-[2-[[2-[2-[(1Z)-buta-1,3-dienyl]-4-hydroxy-3-(methylamino)phenyl]-2-hydroxyethyl]amino]ethyl]-N-methylpropanamide
SMILESC=C/C=C\c1c(C(O)CNCCN(C)C(=O)CCOc2ccc(CN3CC4CCCC4C3)cc2)ccc(O)c1NC
InChIInChI=1S/C33H46N4O4/c1-4-5-9-29-28(14-15-30(38)33(29)34-2)31(39)20-35-17-18-36(3)32(40)16-19-41-27-12-10-24(11-13-27)21-37-22-25-7-6-8-26(25)23-37/h4-5,9-15,25-26,31,34-35,38-39H,1,6-8,16-23H2,2-3H3/b9-5-
InChIKeyIOBRJVISCBLPHY-UITAMQMPSA-N
XLogP4.42
TPSA97.30 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.76
LogP ≤ 54.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 3-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)phenoxy]-N-[2-[[2-[2-[(1Z)-buta-1,3-dienyl]-4-hydroxy-3-(methylamino)phenyl]-2-hydroxyethyl]amino]ethyl]-N-methylpropanamide with MolForge

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Related Compounds

3-[2-[3-[[4-(3-amino-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[[2-hydroxy-2-[4-hydroxy-3-(methylamino)-2-[(Z)-3-oxoprop-1-enyl]phenyl]ethyl]amino]ethyl]-N-methylpropanamide
CID 142313469
N-[2-[[2-hydroxy-2-[4-hydroxy-3-(methylamino)-2-[(Z)-3-oxoprop-1-enyl]phenyl]ethyl]amino]ethyl]-N-methyl-3-[2-[3-[[4-methyl-4-[[(4-propan-2-yl-2-pyridinyl)-propylamino]methyl]piperidin-1-yl]methyl]phenyl]ethoxy]propanamide
CID 134394743
1-[4-[[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]phenoxy]-3-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]propan-2-ol
CID 175644822
[2-[2-[4-[2-[3-[2-[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]ethyl-methylamino]-3-oxopropoxy]ethyl]phenyl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-(2-phenylphenyl)carbamate
CID 129050333
1-[(4-butoxyphenyl)methyl]-N-methylazetidine-3-carboxamide;ethene
CID 176930441
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
(1-benzylpiperidin-4-yl)methyl 2-hydroxy-2-[4-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]phenyl]-2-phenylacetate
CID 122455491
(1-benzylpiperidin-4-yl)methyl 2-hydroxy-2-[3-[2-[2-[[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]amino]ethyl-methylamino]-2-oxoethoxy]phenyl]-2-phenylacetate
CID 135158530
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
N-[2-(4-methylphenoxy)ethyl]-1-[(4-methylphenyl)methyl]piperidine-4-carboxamide
CID 45021346
[(3aR)-2-[2-[3-[2-[3-[2-[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]ethyl-methylamino]-3-oxopropoxy]ethyl]phenyl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-(2-phenylphenyl)carbamate
CID 129050080
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

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)phenoxy]-N-[2-[[2-[2-[(1Z)-buta-1,3-dienyl]-4-hydroxy-3-(methylamino)phenyl]-2-hydroxyethyl]amino]ethyl]-N-methylpropanamide?
The IUPAC name of 3-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)phenoxy]-N-[2-[[2-[2-[(1Z)-buta-1,3-dienyl]-4-hydroxy-3-(methylamino)phenyl]-2-hydroxyethyl]amino]ethyl]-N-methylpropanamide (CID 145294123) is 3-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)phenoxy]-N-[2-[[2-[2-[(1Z)-buta-1,3-dienyl]-4-hydroxy-3-(methylamino)phenyl]-2-hydroxyethyl]amino]ethyl]-N-methylpropanamide.
What is the SMILES notation for 3-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)phenoxy]-N-[2-[[2-[2-[(1Z)-buta-1,3-dienyl]-4-hydroxy-3-(methylamino)phenyl]-2-hydroxyethyl]amino]ethyl]-N-methylpropanamide?
The canonical SMILES for 3-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)phenoxy]-N-[2-[[2-[2-[(1Z)-buta-1,3-dienyl]-4-hydroxy-3-(methylamino)phenyl]-2-hydroxyethyl]amino]ethyl]-N-methylpropanamide is C=C/C=C\c1c(C(O)CNCCN(C)C(=O)CCOc2ccc(CN3CC4CCCC4C3)cc2)ccc(O)c1NC.
What is the InChIKey of 3-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)phenoxy]-N-[2-[[2-[2-[(1Z)-buta-1,3-dienyl]-4-hydroxy-3-(methylamino)phenyl]-2-hydroxyethyl]amino]ethyl]-N-methylpropanamide?
The InChIKey is IOBRJVISCBLPHY-UITAMQMPSA-N. The full InChI is InChI=1S/C33H46N4O4/c1-4-5-9-29-28(14-15-30(38)33(29)34-2)31(39)20-35-17-18-36(3)32(40)16-19-41-27-12-10-24(11-13-27)21-37-22-25-7-6-8-26(25)23-37/h4-5,9-15,25-26,31,34-35,38-39H,1,6-8,16-23H2,2-3H3/b9-5-.
What are the key properties of 3-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)phenoxy]-N-[2-[[2-[2-[(1Z)-buta-1,3-dienyl]-4-hydroxy-3-(methylamino)phenyl]-2-hydroxyethyl]amino]ethyl]-N-methylpropanamide?
3-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)phenoxy]-N-[2-[[2-[2-[(1Z)-buta-1,3-dienyl]-4-hydroxy-3-(methylamino)phenyl]-2-hydroxyethyl]amino]ethyl]-N-methylpropanamide has a molecular weight of 562.76 g/mol, XLogP of 4.42, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)phenoxy]-N-[2-[[2-[2-[(1Z)-buta-1,3-dienyl]-4-hydroxy-3-(methylamino)phenyl]-2-hydroxyethyl]amino]ethyl]-N-methylpropanamide is sourced from PubChem (CID 145294123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).