(3S,4S)-4-(3-hydroxy-4-methoxyphenyl)-3-[4-(hydroxymethyl)triazol-1-yl]-1-(3,4,5-trimethoxyphenyl)azetidin-2-one

C22H24N4O7 — CID 131974486

IUPAC(3S,4S)-4-(3-hydroxy-4-methoxyphenyl)-3-[4-(hydroxymethyl)triazol-1-yl]-1-(3,4,5-trimethoxyphenyl)azetidin-2-one
SMILESCOc1ccc([C@H]2[C@H](n3cc(CO)nn3)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1O
InChIInChI=1S/C22H24N4O7/c1-30-16-6-5-12(7-15(16)28)19-20(25-10-13(11-27)23-24-25)22(29)26(19)14-8-17(31-2)21(33-4)18(9-14)32-3/h5-10,19-20,27-28H,11H2,1-4H3/t19-,20-/m0/s1
InChIKeyABHKDRPCQGWCPA-PMACEKPBSA-N
MW456.46 g/mol
LogP1.84
Rot. Bonds8

About (3S,4S)-4-(3-hydroxy-4-methoxyphenyl)-3-[4-(hydroxymethyl)triazol-1-yl]-1-(3,4,5-trimethoxyphenyl)azetidin-2-one

(3S,4S)-4-(3-hydroxy-4-methoxyphenyl)-3-[4-(hydroxymethyl)triazol-1-yl]-1-(3,4,5-trimethoxyphenyl)azetidin-2-one (PubChem CID 131974486) has the molecular formula C22H24N4O7 and a molecular weight of 456.46 g/mol. Its IUPAC name is (3S,4S)-4-(3-hydroxy-4-methoxyphenyl)-3-[4-(hydroxymethyl)triazol-1-yl]-1-(3,4,5-trimethoxyphenyl)azetidin-2-one.

Molecular Properties

Compound Name(3S,4S)-4-(3-hydroxy-4-methoxyphenyl)-3-[4-(hydroxymethyl)triazol-1-yl]-1-(3,4,5-trimethoxyphenyl)azetidin-2-one
PubChem CID131974486
Molecular FormulaC22H24N4O7
Molecular Weight456.46 g/mol
Exact Mass456.16
IUPAC Name(3S,4S)-4-(3-hydroxy-4-methoxyphenyl)-3-[4-(hydroxymethyl)triazol-1-yl]-1-(3,4,5-trimethoxyphenyl)azetidin-2-one
SMILESCOc1ccc([C@H]2[C@H](n3cc(CO)nn3)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1O
InChIInChI=1S/C22H24N4O7/c1-30-16-6-5-12(7-15(16)28)19-20(25-10-13(11-27)23-24-25)22(29)26(19)14-8-17(31-2)21(33-4)18(9-14)32-3/h5-10,19-20,27-28H,11H2,1-4H3/t19-,20-/m0/s1
InChIKeyABHKDRPCQGWCPA-PMACEKPBSA-N
XLogP1.84
TPSA128.40 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.46
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(3-hydroxy-4-methoxyphenyl)-3-[4-(hydroxymethyl)triazol-1-yl]-1-(3,4,5-trimethoxyphenyl)azetidin-2-one?
The IUPAC name of (3S,4S)-4-(3-hydroxy-4-methoxyphenyl)-3-[4-(hydroxymethyl)triazol-1-yl]-1-(3,4,5-trimethoxyphenyl)azetidin-2-one (CID 131974486) is (3S,4S)-4-(3-hydroxy-4-methoxyphenyl)-3-[4-(hydroxymethyl)triazol-1-yl]-1-(3,4,5-trimethoxyphenyl)azetidin-2-one.
What is the SMILES notation for (3S,4S)-4-(3-hydroxy-4-methoxyphenyl)-3-[4-(hydroxymethyl)triazol-1-yl]-1-(3,4,5-trimethoxyphenyl)azetidin-2-one?
The canonical SMILES for (3S,4S)-4-(3-hydroxy-4-methoxyphenyl)-3-[4-(hydroxymethyl)triazol-1-yl]-1-(3,4,5-trimethoxyphenyl)azetidin-2-one is COc1ccc([C@H]2[C@H](n3cc(CO)nn3)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1O.
What is the InChIKey of (3S,4S)-4-(3-hydroxy-4-methoxyphenyl)-3-[4-(hydroxymethyl)triazol-1-yl]-1-(3,4,5-trimethoxyphenyl)azetidin-2-one?
The InChIKey is ABHKDRPCQGWCPA-PMACEKPBSA-N. The full InChI is InChI=1S/C22H24N4O7/c1-30-16-6-5-12(7-15(16)28)19-20(25-10-13(11-27)23-24-25)22(29)26(19)14-8-17(31-2)21(33-4)18(9-14)32-3/h5-10,19-20,27-28H,11H2,1-4H3/t19-,20-/m0/s1.
What are the key properties of (3S,4S)-4-(3-hydroxy-4-methoxyphenyl)-3-[4-(hydroxymethyl)triazol-1-yl]-1-(3,4,5-trimethoxyphenyl)azetidin-2-one?
(3S,4S)-4-(3-hydroxy-4-methoxyphenyl)-3-[4-(hydroxymethyl)triazol-1-yl]-1-(3,4,5-trimethoxyphenyl)azetidin-2-one has a molecular weight of 456.46 g/mol, XLogP of 1.84, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(3-hydroxy-4-methoxyphenyl)-3-[4-(hydroxymethyl)triazol-1-yl]-1-(3,4,5-trimethoxyphenyl)azetidin-2-one is sourced from PubChem (CID 131974486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).