[(3S)-3-[(4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]morpholin-4-yl]-[3-[4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]morpholin-4-yl]methanone

C47H70N4O9 — CID 70063443

IUPAC[(3S)-3-[(4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]morpholin-4-yl]-[3-[4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]morpholin-4-yl]methanone
SMILESCOc1ccc(C2CN(C3COCCN3C(=O)N3CCOC[C@H]3N3C[C@@H](c4ccc(OC)c(OC5CCCC5)c4)C(C)(C(C)O)C3)CC2(C)C(C)O)cc1OC1CCCC1
InChIInChI=1S/C47H70N4O9/c1-31(52)46(3)29-48(25-37(46)33-15-17-39(55-5)41(23-33)59-35-11-7-8-12-35)43-27-57-21-19-50(43)45(54)51-20-22-58-28-44(51)49-26-38(47(4,30-49)32(2)53)34-16-18-40(56-6)42(24-34)60-36-13-9-10-14-36/h15-18,23-24,31-32,35-38,43-44,52-53H,7-14,19-22,25-30H2,1-6H3/t31?,32?,37-,38?,43-,44?,46?,47?/m0/s1
InChIKeySWUYRKAZMZZHSK-YWIICQSYSA-N
MW835.10 g/mol
LogP6.06
Rot. Bonds12

About [(3S)-3-[(4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]morpholin-4-yl]-[3-[4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]morpholin-4-yl]methanone

[(3S)-3-[(4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]morpholin-4-yl]-[3-[4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]morpholin-4-yl]methanone (PubChem CID 70063443) has the molecular formula C47H70N4O9 and a molecular weight of 835.10 g/mol. Its IUPAC name is [(3S)-3-[(4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]morpholin-4-yl]-[3-[4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]morpholin-4-yl]methanone.

Molecular Properties

Compound Name[(3S)-3-[(4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]morpholin-4-yl]-[3-[4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]morpholin-4-yl]methanone
PubChem CID70063443
Molecular FormulaC47H70N4O9
Molecular Weight835.10 g/mol
Exact Mass834.51
IUPAC Name[(3S)-3-[(4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]morpholin-4-yl]-[3-[4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]morpholin-4-yl]methanone
SMILESCOc1ccc(C2CN(C3COCCN3C(=O)N3CCOC[C@H]3N3C[C@@H](c4ccc(OC)c(OC5CCCC5)c4)C(C)(C(C)O)C3)CC2(C)C(C)O)cc1OC1CCCC1
InChIInChI=1S/C47H70N4O9/c1-31(52)46(3)29-48(25-37(46)33-15-17-39(55-5)41(23-33)59-35-11-7-8-12-35)43-27-57-21-19-50(43)45(54)51-20-22-58-28-44(51)49-26-38(47(4,30-49)32(2)53)34-16-18-40(56-6)42(24-34)60-36-13-9-10-14-36/h15-18,23-24,31-32,35-38,43-44,52-53H,7-14,19-22,25-30H2,1-6H3/t31?,32?,37-,38?,43-,44?,46?,47?/m0/s1
InChIKeySWUYRKAZMZZHSK-YWIICQSYSA-N
XLogP6.06
TPSA125.87 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500835.10
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze [(3S)-3-[(4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]morpholin-4-yl]-[3-[4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]morpholin-4-yl]methanone with MolForge

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Related Compounds

bis[2-[(3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-4-methylpiperazin-1-yl]methanone
CID 69419890
methyl (3R)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-[(3R)-oxolan-3-yl]oxyphenyl]-3-methylpyrrolidine-1-carboxylate
CID 91326145
2-amino-1-[4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]ethanone
CID 22246627
3-[(3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]propanoic acid
CID 10178549
[(2R)-1-[(3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-1-oxopropan-2-yl] acetate
CID 59902365
[1-[4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]-1-oxopropan-2-yl] acetate
CID 22246543
[(2S)-1-[(3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-1-oxopropan-2-yl] acetate
CID 10274498
3-amino-1-[4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]propan-1-one
CID 22246448
1-[(3S,4S)-1-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylpyrrolidin-3-yl]ethanol
CID 59960710
(2R)-2-amino-1-[(3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]hexan-1-one
CID 10224778
[(3S,4S)-4-[3-(2,3,3a,7a-tetrahydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-(oxolan-3-yl)methanone
CID 71215282
1-phenylethyl 2-[4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]-2-oxoacetate
CID 22246461

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[(4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]morpholin-4-yl]-[3-[4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]morpholin-4-yl]methanone?
The IUPAC name of [(3S)-3-[(4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]morpholin-4-yl]-[3-[4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]morpholin-4-yl]methanone (CID 70063443) is [(3S)-3-[(4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]morpholin-4-yl]-[3-[4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]morpholin-4-yl]methanone.
What is the SMILES notation for [(3S)-3-[(4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]morpholin-4-yl]-[3-[4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]morpholin-4-yl]methanone?
The canonical SMILES for [(3S)-3-[(4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]morpholin-4-yl]-[3-[4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]morpholin-4-yl]methanone is COc1ccc(C2CN(C3COCCN3C(=O)N3CCOC[C@H]3N3C[C@@H](c4ccc(OC)c(OC5CCCC5)c4)C(C)(C(C)O)C3)CC2(C)C(C)O)cc1OC1CCCC1.
What is the InChIKey of [(3S)-3-[(4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]morpholin-4-yl]-[3-[4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]morpholin-4-yl]methanone?
The InChIKey is SWUYRKAZMZZHSK-YWIICQSYSA-N. The full InChI is InChI=1S/C47H70N4O9/c1-31(52)46(3)29-48(25-37(46)33-15-17-39(55-5)41(23-33)59-35-11-7-8-12-35)43-27-57-21-19-50(43)45(54)51-20-22-58-28-44(51)49-26-38(47(4,30-49)32(2)53)34-16-18-40(56-6)42(24-34)60-36-13-9-10-14-36/h15-18,23-24,31-32,35-38,43-44,52-53H,7-14,19-22,25-30H2,1-6H3/t31?,32?,37-,38?,43-,44?,46?,47?/m0/s1.
What are the key properties of [(3S)-3-[(4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]morpholin-4-yl]-[3-[4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]morpholin-4-yl]methanone?
[(3S)-3-[(4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]morpholin-4-yl]-[3-[4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]morpholin-4-yl]methanone has a molecular weight of 835.10 g/mol, XLogP of 6.06, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[(4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]morpholin-4-yl]-[3-[4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]morpholin-4-yl]methanone is sourced from PubChem (CID 70063443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).