4-[(1R,2R,3S,5R)-2-(3-methoxyprop-2-enyl)-5-(oxan-2-yloxy)-3-[(5-phenylthiophen-3-yl)methoxy]cyclopentyl]morpholine

C29H39NO5S — CID 70550130

IUPAC4-[(1R,2R,3S,5R)-2-(3-methoxyprop-2-enyl)-5-(oxan-2-yloxy)-3-[(5-phenylthiophen-3-yl)methoxy]cyclopentyl]morpholine
SMILESCOC=CC[C@@H]1[C@@H](N2CCOCC2)[C@H](OC2CCCCO2)C[C@@H]1OCc1csc(-c2ccccc2)c1
InChIInChI=1S/C29H39NO5S/c1-31-14-7-10-24-25(34-20-22-18-27(36-21-22)23-8-3-2-4-9-23)19-26(35-28-11-5-6-15-33-28)29(24)30-12-16-32-17-13-30/h2-4,7-9,14,18,21,24-26,28-29H,5-6,10-13,15-17,19-20H2,1H3/t24-,25-,26+,28?,29+/m0/s1
InChIKeyIYAJNTFTXJNUHT-SUFDXHPRSA-N
MW513.70 g/mol
LogP5.48
Rot. Bonds10

About 4-[(1R,2R,3S,5R)-2-(3-methoxyprop-2-enyl)-5-(oxan-2-yloxy)-3-[(5-phenylthiophen-3-yl)methoxy]cyclopentyl]morpholine

4-[(1R,2R,3S,5R)-2-(3-methoxyprop-2-enyl)-5-(oxan-2-yloxy)-3-[(5-phenylthiophen-3-yl)methoxy]cyclopentyl]morpholine (PubChem CID 70550130) has the molecular formula C29H39NO5S and a molecular weight of 513.70 g/mol. Its IUPAC name is 4-[(1R,2R,3S,5R)-2-(3-methoxyprop-2-enyl)-5-(oxan-2-yloxy)-3-[(5-phenylthiophen-3-yl)methoxy]cyclopentyl]morpholine.

Molecular Properties

Compound Name4-[(1R,2R,3S,5R)-2-(3-methoxyprop-2-enyl)-5-(oxan-2-yloxy)-3-[(5-phenylthiophen-3-yl)methoxy]cyclopentyl]morpholine
PubChem CID70550130
Molecular FormulaC29H39NO5S
Molecular Weight513.70 g/mol
Exact Mass513.25
IUPAC Name4-[(1R,2R,3S,5R)-2-(3-methoxyprop-2-enyl)-5-(oxan-2-yloxy)-3-[(5-phenylthiophen-3-yl)methoxy]cyclopentyl]morpholine
SMILESCOC=CC[C@@H]1[C@@H](N2CCOCC2)[C@H](OC2CCCCO2)C[C@@H]1OCc1csc(-c2ccccc2)c1
InChIInChI=1S/C29H39NO5S/c1-31-14-7-10-24-25(34-20-22-18-27(36-21-22)23-8-3-2-4-9-23)19-26(35-28-11-5-6-15-33-28)29(24)30-12-16-32-17-13-30/h2-4,7-9,14,18,21,24-26,28-29H,5-6,10-13,15-17,19-20H2,1H3/t24-,25-,26+,28?,29+/m0/s1
InChIKeyIYAJNTFTXJNUHT-SUFDXHPRSA-N
XLogP5.48
TPSA49.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.70
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze 4-[(1R,2R,3S,5R)-2-(3-methoxyprop-2-enyl)-5-(oxan-2-yloxy)-3-[(5-phenylthiophen-3-yl)methoxy]cyclopentyl]morpholine with MolForge

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Launch Full Analysis

Related Compounds

1-[2-(3-methoxyprop-2-enyl)-3-[(5-phenylthiophen-3-yl)methoxy]cyclopentyl]piperidine
CID 70469622
(Z)-7-[(1R,2R,3S,5S)-2-morpholin-4-yl-3-(oxan-2-yloxy)-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoic acid
CID 70374255
(1S,2S,3S,4R)-4-[[4-(4-methoxyphenyl)phenyl]methoxy]-3-[(E)-3-methoxyprop-2-enyl]-2-piperidin-1-ylcyclopentan-1-ol
CID 70468208
7-[(1S,2S,3S,5R)-2-(methylamino)-3-(oxan-2-yloxy)-5-phenylmethoxycyclopentyl]hept-5-enoic acid
CID 54567887
methyl 7-[(1S,2S,3S,5R)-5-hydroxy-2-morpholin-4-yl-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
CID 54200942
methyl 7-[(1R,2R,3R,5S)-3-hydroxy-2-morpholin-4-yl-5-[[4-(2-phenylethyl)phenyl]methoxy]cyclopentyl]hept-5-enoate
CID 54220789
7-[2-[(5-phenylthiophen-3-yl)methoxy]-5-piperidin-1-ylcyclopentyl]hept-4-enoic acid
CID 70469969
(Z)-7-[(1R,2R,3R,5S)-5-[(4-benzylphenyl)methoxy]-3-hydroxy-2-morpholin-4-ylcyclopentyl]hept-5-enoic acid
CID 12941384
7-[3-hydroxy-2-morpholin-4-yl-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoic acid
CID 56636236
7-[(1R,2S,3R,5S)-2-(hydroxymethyl)-5-(oxan-2-yloxy)-3-phenylmethoxycyclopentyl]heptanoic acid
CID 121447711
(2R,3R,4S)-3-(3-methoxyprop-2-enyl)-4-[(4-phenylphenyl)methoxy]-2-piperidin-1-ylcyclopentan-1-one
CID 54122072
(Z)-7-[(1S,2R,3S,5R)-5-hydroxy-3-(oxan-2-yloxy)-2-(phenylmethoxymethyl)cyclopentyl]hept-5-enoic acid
CID 70531921

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2R,3S,5R)-2-(3-methoxyprop-2-enyl)-5-(oxan-2-yloxy)-3-[(5-phenylthiophen-3-yl)methoxy]cyclopentyl]morpholine?
The IUPAC name of 4-[(1R,2R,3S,5R)-2-(3-methoxyprop-2-enyl)-5-(oxan-2-yloxy)-3-[(5-phenylthiophen-3-yl)methoxy]cyclopentyl]morpholine (CID 70550130) is 4-[(1R,2R,3S,5R)-2-(3-methoxyprop-2-enyl)-5-(oxan-2-yloxy)-3-[(5-phenylthiophen-3-yl)methoxy]cyclopentyl]morpholine.
What is the SMILES notation for 4-[(1R,2R,3S,5R)-2-(3-methoxyprop-2-enyl)-5-(oxan-2-yloxy)-3-[(5-phenylthiophen-3-yl)methoxy]cyclopentyl]morpholine?
The canonical SMILES for 4-[(1R,2R,3S,5R)-2-(3-methoxyprop-2-enyl)-5-(oxan-2-yloxy)-3-[(5-phenylthiophen-3-yl)methoxy]cyclopentyl]morpholine is COC=CC[C@@H]1[C@@H](N2CCOCC2)[C@H](OC2CCCCO2)C[C@@H]1OCc1csc(-c2ccccc2)c1.
What is the InChIKey of 4-[(1R,2R,3S,5R)-2-(3-methoxyprop-2-enyl)-5-(oxan-2-yloxy)-3-[(5-phenylthiophen-3-yl)methoxy]cyclopentyl]morpholine?
The InChIKey is IYAJNTFTXJNUHT-SUFDXHPRSA-N. The full InChI is InChI=1S/C29H39NO5S/c1-31-14-7-10-24-25(34-20-22-18-27(36-21-22)23-8-3-2-4-9-23)19-26(35-28-11-5-6-15-33-28)29(24)30-12-16-32-17-13-30/h2-4,7-9,14,18,21,24-26,28-29H,5-6,10-13,15-17,19-20H2,1H3/t24-,25-,26+,28?,29+/m0/s1.
What are the key properties of 4-[(1R,2R,3S,5R)-2-(3-methoxyprop-2-enyl)-5-(oxan-2-yloxy)-3-[(5-phenylthiophen-3-yl)methoxy]cyclopentyl]morpholine?
4-[(1R,2R,3S,5R)-2-(3-methoxyprop-2-enyl)-5-(oxan-2-yloxy)-3-[(5-phenylthiophen-3-yl)methoxy]cyclopentyl]morpholine has a molecular weight of 513.70 g/mol, XLogP of 5.48, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2R,3S,5R)-2-(3-methoxyprop-2-enyl)-5-(oxan-2-yloxy)-3-[(5-phenylthiophen-3-yl)methoxy]cyclopentyl]morpholine is sourced from PubChem (CID 70550130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).