1-[(3S,4S)-4-[3-(1-benzhydrylazetidin-3-yl)oxy-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-3-(2-hydroxypropan-2-yloxy)propan-1-one

C36H46N2O6 — CID 129145789

IUPAC1-[(3S,4S)-4-[3-(1-benzhydrylazetidin-3-yl)oxy-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-3-(2-hydroxypropan-2-yloxy)propan-1-one
SMILESCOc1ccc([C@@H]2CN(C(=O)CCOC(C)(C)O)C[C@@]2(C)[C@@H](C)O)cc1OC1CN(C(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C36H46N2O6/c1-25(39)36(4)24-38(33(40)18-19-43-35(2,3)41)23-30(36)28-16-17-31(42-5)32(20-28)44-29-21-37(22-29)34(26-12-8-6-9-13-26)27-14-10-7-11-15-27/h6-17,20,25,29-30,34,39,41H,18-19,21-24H2,1-5H3/t25-,30+,36+/m1/s1
InChIKeyUUPZAKUXPGLGLE-IVZXNYJYSA-N
MW602.77 g/mol
LogP5.00
Rot. Bonds12

About 1-[(3S,4S)-4-[3-(1-benzhydrylazetidin-3-yl)oxy-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-3-(2-hydroxypropan-2-yloxy)propan-1-one

1-[(3S,4S)-4-[3-(1-benzhydrylazetidin-3-yl)oxy-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-3-(2-hydroxypropan-2-yloxy)propan-1-one (PubChem CID 129145789) has the molecular formula C36H46N2O6 and a molecular weight of 602.77 g/mol. Its IUPAC name is 1-[(3S,4S)-4-[3-(1-benzhydrylazetidin-3-yl)oxy-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-3-(2-hydroxypropan-2-yloxy)propan-1-one.

Molecular Properties

Compound Name1-[(3S,4S)-4-[3-(1-benzhydrylazetidin-3-yl)oxy-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-3-(2-hydroxypropan-2-yloxy)propan-1-one
PubChem CID129145789
Molecular FormulaC36H46N2O6
Molecular Weight602.77 g/mol
Exact Mass602.34
IUPAC Name1-[(3S,4S)-4-[3-(1-benzhydrylazetidin-3-yl)oxy-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-3-(2-hydroxypropan-2-yloxy)propan-1-one
SMILESCOc1ccc([C@@H]2CN(C(=O)CCOC(C)(C)O)C[C@@]2(C)[C@@H](C)O)cc1OC1CN(C(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C36H46N2O6/c1-25(39)36(4)24-38(33(40)18-19-43-35(2,3)41)23-30(36)28-16-17-31(42-5)32(20-28)44-29-21-37(22-29)34(26-12-8-6-9-13-26)27-14-10-7-11-15-27/h6-17,20,25,29-30,34,39,41H,18-19,21-24H2,1-5H3/t25-,30+,36+/m1/s1
InChIKeyUUPZAKUXPGLGLE-IVZXNYJYSA-N
XLogP5.00
TPSA91.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.77
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-4-[3-(1-benzhydrylazetidin-3-yl)oxy-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-3-(2-hydroxypropan-2-yloxy)propan-1-one?
The IUPAC name of 1-[(3S,4S)-4-[3-(1-benzhydrylazetidin-3-yl)oxy-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-3-(2-hydroxypropan-2-yloxy)propan-1-one (CID 129145789) is 1-[(3S,4S)-4-[3-(1-benzhydrylazetidin-3-yl)oxy-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-3-(2-hydroxypropan-2-yloxy)propan-1-one.
What is the SMILES notation for 1-[(3S,4S)-4-[3-(1-benzhydrylazetidin-3-yl)oxy-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-3-(2-hydroxypropan-2-yloxy)propan-1-one?
The canonical SMILES for 1-[(3S,4S)-4-[3-(1-benzhydrylazetidin-3-yl)oxy-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-3-(2-hydroxypropan-2-yloxy)propan-1-one is COc1ccc([C@@H]2CN(C(=O)CCOC(C)(C)O)C[C@@]2(C)[C@@H](C)O)cc1OC1CN(C(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of 1-[(3S,4S)-4-[3-(1-benzhydrylazetidin-3-yl)oxy-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-3-(2-hydroxypropan-2-yloxy)propan-1-one?
The InChIKey is UUPZAKUXPGLGLE-IVZXNYJYSA-N. The full InChI is InChI=1S/C36H46N2O6/c1-25(39)36(4)24-38(33(40)18-19-43-35(2,3)41)23-30(36)28-16-17-31(42-5)32(20-28)44-29-21-37(22-29)34(26-12-8-6-9-13-26)27-14-10-7-11-15-27/h6-17,20,25,29-30,34,39,41H,18-19,21-24H2,1-5H3/t25-,30+,36+/m1/s1.
What are the key properties of 1-[(3S,4S)-4-[3-(1-benzhydrylazetidin-3-yl)oxy-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-3-(2-hydroxypropan-2-yloxy)propan-1-one?
1-[(3S,4S)-4-[3-(1-benzhydrylazetidin-3-yl)oxy-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-3-(2-hydroxypropan-2-yloxy)propan-1-one has a molecular weight of 602.77 g/mol, XLogP of 5.00, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-4-[3-(1-benzhydrylazetidin-3-yl)oxy-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-3-(2-hydroxypropan-2-yloxy)propan-1-one is sourced from PubChem (CID 129145789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).