(3S,4S)-3-azido-4-(4-methoxy-3-phenylmethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-ol

C26H28N4O6 — CID 137456520

IUPAC(3S,4S)-3-azido-4-(4-methoxy-3-phenylmethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-ol
SMILESCOc1ccc([C@H]2[C@H](N=[N+]=[N-])C(O)N2c2cc(OC)c(OC)c(OC)c2)cc1OCc1ccccc1
InChIInChI=1S/C26H28N4O6/c1-32-19-11-10-17(12-20(19)36-15-16-8-6-5-7-9-16)24-23(28-29-27)26(31)30(24)18-13-21(33-2)25(35-4)22(14-18)34-3/h5-14,23-24,26,31H,15H2,1-4H3/t23-,24-,26?/m0/s1
InChIKeyUEMBQQDJCXIOJC-OKHNBNEASA-N
MW492.53 g/mol
LogP4.86
Rot. Bonds10

About (3S,4S)-3-azido-4-(4-methoxy-3-phenylmethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-ol

(3S,4S)-3-azido-4-(4-methoxy-3-phenylmethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-ol (PubChem CID 137456520) has the molecular formula C26H28N4O6 and a molecular weight of 492.53 g/mol. Its IUPAC name is (3S,4S)-3-azido-4-(4-methoxy-3-phenylmethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-ol.

Molecular Properties

Compound Name(3S,4S)-3-azido-4-(4-methoxy-3-phenylmethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-ol
PubChem CID137456520
Molecular FormulaC26H28N4O6
Molecular Weight492.53 g/mol
Exact Mass492.20
IUPAC Name(3S,4S)-3-azido-4-(4-methoxy-3-phenylmethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-ol
SMILESCOc1ccc([C@H]2[C@H](N=[N+]=[N-])C(O)N2c2cc(OC)c(OC)c(OC)c2)cc1OCc1ccccc1
InChIInChI=1S/C26H28N4O6/c1-32-19-11-10-17(12-20(19)36-15-16-8-6-5-7-9-16)24-23(28-29-27)26(31)30(24)18-13-21(33-2)25(35-4)22(14-18)34-3/h5-14,23-24,26,31H,15H2,1-4H3/t23-,24-,26?/m0/s1
InChIKeyUEMBQQDJCXIOJC-OKHNBNEASA-N
XLogP4.86
TPSA118.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.53
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(3R,4R)-3-(hydroxymethyl)-4-(4-methoxy-3-phenylmethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-one
CID 163287277
2,3-bis(4-methoxy-3-phenylmethoxyphenyl)oxirane
CID 14831922
[3-(4-methoxy-3-phenylmethoxyphenyl)oxiran-2-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 11442314
1-(4-methoxy-3-phenylmethoxyphenyl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione
CID 141465485
4-(1-azidoethyl)-1-methoxy-2-phenylmethoxybenzene
CID 42625428
methyl 2-[3-azido-2-[3,4-bis(phenylmethoxy)phenyl]-4-oxoazetidin-1-yl]-2-phenylacetate
CID 20522505
(2R)-2-(4-methoxy-3-phenylmethoxyphenyl)piperidine
CID 171195670
1-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 10506672
5-[(E)-2-(4-ethoxy-3-phenylmethoxyphenyl)ethenyl]-1,2,3-trimethoxybenzene
CID 166666310
2-hydroxyimino-1-(4-methoxy-3-phenylmethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)propan-1-one
CID 77138204
(2R,3S,4S,5S)-2-[1,2-bis(phenylmethoxy)ethyl]-1-hydroxy-5-(4-methoxy-3-phenylmethoxyphenyl)-3,4-bis(phenylmethoxy)pyrrolidine
CID 132917814
1-[(3,4-dimethoxy-5-phenylmethoxyphenyl)methyl]-2-phenylhydrazine
CID 169386843

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-azido-4-(4-methoxy-3-phenylmethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-ol?
The IUPAC name of (3S,4S)-3-azido-4-(4-methoxy-3-phenylmethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-ol (CID 137456520) is (3S,4S)-3-azido-4-(4-methoxy-3-phenylmethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-ol.
What is the SMILES notation for (3S,4S)-3-azido-4-(4-methoxy-3-phenylmethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-ol?
The canonical SMILES for (3S,4S)-3-azido-4-(4-methoxy-3-phenylmethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-ol is COc1ccc([C@H]2[C@H](N=[N+]=[N-])C(O)N2c2cc(OC)c(OC)c(OC)c2)cc1OCc1ccccc1.
What is the InChIKey of (3S,4S)-3-azido-4-(4-methoxy-3-phenylmethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-ol?
The InChIKey is UEMBQQDJCXIOJC-OKHNBNEASA-N. The full InChI is InChI=1S/C26H28N4O6/c1-32-19-11-10-17(12-20(19)36-15-16-8-6-5-7-9-16)24-23(28-29-27)26(31)30(24)18-13-21(33-2)25(35-4)22(14-18)34-3/h5-14,23-24,26,31H,15H2,1-4H3/t23-,24-,26?/m0/s1.
What are the key properties of (3S,4S)-3-azido-4-(4-methoxy-3-phenylmethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-ol?
(3S,4S)-3-azido-4-(4-methoxy-3-phenylmethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-ol has a molecular weight of 492.53 g/mol, XLogP of 4.86, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-azido-4-(4-methoxy-3-phenylmethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-ol is sourced from PubChem (CID 137456520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).