(2S)-1-[furan-2-ylmethyl-[(3-phenyl-5-pyrrolidin-1-yl-1,2-oxazol-4-yl)methyl]amino]-3-phenylmethoxypropan-2-ol

C29H33N3O4 — CID 93182158

IUPAC(2S)-1-[furan-2-ylmethyl-[(3-phenyl-5-pyrrolidin-1-yl-1,2-oxazol-4-yl)methyl]amino]-3-phenylmethoxypropan-2-ol
SMILESO[C@H](COCc1ccccc1)CN(Cc1ccco1)Cc1c(-c2ccccc2)noc1N1CCCC1
InChIInChI=1S/C29H33N3O4/c33-25(22-34-21-23-10-3-1-4-11-23)18-31(19-26-14-9-17-35-26)20-27-28(24-12-5-2-6-13-24)30-36-29(27)32-15-7-8-16-32/h1-6,9-14,17,25,33H,7-8,15-16,18-22H2/t25-/m0/s1
InChIKeyBHXBPVFZFXHRFJ-VWLOTQADSA-N
MW487.60 g/mol
LogP5.11
Rot. Bonds12

About (2S)-1-[furan-2-ylmethyl-[(3-phenyl-5-pyrrolidin-1-yl-1,2-oxazol-4-yl)methyl]amino]-3-phenylmethoxypropan-2-ol

(2S)-1-[furan-2-ylmethyl-[(3-phenyl-5-pyrrolidin-1-yl-1,2-oxazol-4-yl)methyl]amino]-3-phenylmethoxypropan-2-ol (PubChem CID 93182158) has the molecular formula C29H33N3O4 and a molecular weight of 487.60 g/mol. Its IUPAC name is (2S)-1-[furan-2-ylmethyl-[(3-phenyl-5-pyrrolidin-1-yl-1,2-oxazol-4-yl)methyl]amino]-3-phenylmethoxypropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[furan-2-ylmethyl-[(3-phenyl-5-pyrrolidin-1-yl-1,2-oxazol-4-yl)methyl]amino]-3-phenylmethoxypropan-2-ol
PubChem CID93182158
Molecular FormulaC29H33N3O4
Molecular Weight487.60 g/mol
Exact Mass487.25
IUPAC Name(2S)-1-[furan-2-ylmethyl-[(3-phenyl-5-pyrrolidin-1-yl-1,2-oxazol-4-yl)methyl]amino]-3-phenylmethoxypropan-2-ol
SMILESO[C@H](COCc1ccccc1)CN(Cc1ccco1)Cc1c(-c2ccccc2)noc1N1CCCC1
InChIInChI=1S/C29H33N3O4/c33-25(22-34-21-23-10-3-1-4-11-23)18-31(19-26-14-9-17-35-26)20-27-28(24-12-5-2-6-13-24)30-36-29(27)32-15-7-8-16-32/h1-6,9-14,17,25,33H,7-8,15-16,18-22H2/t25-/m0/s1
InChIKeyBHXBPVFZFXHRFJ-VWLOTQADSA-N
XLogP5.11
TPSA75.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.60
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-1-(furan-2-ylmethoxy)-3-[furan-2-ylmethyl-[(3-phenyl-5-pyrrolidin-1-yl-1,2-oxazol-4-yl)methyl]amino]propan-2-ol
CID 93182163
1-[furan-2-ylmethyl-[(5-morpholin-4-yl-3-phenyl-1,2-oxazol-4-yl)methyl]amino]butan-2-ol
CID 42842247
1-[furan-2-ylmethyl-[(5-morpholin-4-yl-3-phenyl-1,2-oxazol-4-yl)methyl]amino]-3-morpholin-4-ylpropan-2-ol
CID 42842250
1-(furan-2-ylmethoxy)-3-[2-methoxyethyl-[(3-phenyl-5-thiomorpholin-4-yl-1,2-oxazol-4-yl)methyl]amino]propan-2-ol
CID 46023942
1-[(4-fluorophenyl)methyl-[(3-phenyl-5-pyrrolidin-1-yl-1,2-oxazol-4-yl)methyl]amino]-3-(2-methylpropoxy)propan-2-ol
CID 42843766
1-(furan-2-ylmethoxy)-3-[3-methoxypropyl-[[5-(2-methylpiperidin-1-yl)-3-phenyl-1,2-oxazol-4-yl]methyl]amino]propan-2-ol
CID 46028039
1-[[5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-phenyl-1,2-oxazol-4-yl]methyl-(3-methylbutyl)amino]-3-phenylmethoxypropan-2-ol
CID 42841547
(2R)-1-[2-methylpropyl-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]amino]-3-phenoxypropan-2-ol
CID 93179948
(2R)-1-[[5-(diethylamino)-3-phenyl-1,2-oxazol-4-yl]methyl-(furan-2-ylmethyl)amino]-3-prop-2-enoxypropan-2-ol
CID 93196312
(2S)-1-[furan-2-ylmethyl-[(1-methylpyrrol-2-yl)methyl]amino]-3-phenylmethoxypropan-2-ol
CID 93161997
(2R)-1-[2-methoxyethyl-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]amino]-3-propan-2-yloxypropan-2-ol
CID 93222463
(2R)-1-(4-methoxyphenoxy)-3-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl-propylamino]propan-2-ol
CID 93208040

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[furan-2-ylmethyl-[(3-phenyl-5-pyrrolidin-1-yl-1,2-oxazol-4-yl)methyl]amino]-3-phenylmethoxypropan-2-ol?
The IUPAC name of (2S)-1-[furan-2-ylmethyl-[(3-phenyl-5-pyrrolidin-1-yl-1,2-oxazol-4-yl)methyl]amino]-3-phenylmethoxypropan-2-ol (CID 93182158) is (2S)-1-[furan-2-ylmethyl-[(3-phenyl-5-pyrrolidin-1-yl-1,2-oxazol-4-yl)methyl]amino]-3-phenylmethoxypropan-2-ol.
What is the SMILES notation for (2S)-1-[furan-2-ylmethyl-[(3-phenyl-5-pyrrolidin-1-yl-1,2-oxazol-4-yl)methyl]amino]-3-phenylmethoxypropan-2-ol?
The canonical SMILES for (2S)-1-[furan-2-ylmethyl-[(3-phenyl-5-pyrrolidin-1-yl-1,2-oxazol-4-yl)methyl]amino]-3-phenylmethoxypropan-2-ol is O[C@H](COCc1ccccc1)CN(Cc1ccco1)Cc1c(-c2ccccc2)noc1N1CCCC1.
What is the InChIKey of (2S)-1-[furan-2-ylmethyl-[(3-phenyl-5-pyrrolidin-1-yl-1,2-oxazol-4-yl)methyl]amino]-3-phenylmethoxypropan-2-ol?
The InChIKey is BHXBPVFZFXHRFJ-VWLOTQADSA-N. The full InChI is InChI=1S/C29H33N3O4/c33-25(22-34-21-23-10-3-1-4-11-23)18-31(19-26-14-9-17-35-26)20-27-28(24-12-5-2-6-13-24)30-36-29(27)32-15-7-8-16-32/h1-6,9-14,17,25,33H,7-8,15-16,18-22H2/t25-/m0/s1.
What are the key properties of (2S)-1-[furan-2-ylmethyl-[(3-phenyl-5-pyrrolidin-1-yl-1,2-oxazol-4-yl)methyl]amino]-3-phenylmethoxypropan-2-ol?
(2S)-1-[furan-2-ylmethyl-[(3-phenyl-5-pyrrolidin-1-yl-1,2-oxazol-4-yl)methyl]amino]-3-phenylmethoxypropan-2-ol has a molecular weight of 487.60 g/mol, XLogP of 5.11, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[furan-2-ylmethyl-[(3-phenyl-5-pyrrolidin-1-yl-1,2-oxazol-4-yl)methyl]amino]-3-phenylmethoxypropan-2-ol is sourced from PubChem (CID 93182158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).