N-[[(2S,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-(4-pyridin-3-ylphenyl)azetidin-2-yl]methyl]-2-methoxy-N-methylacetamide

C22H27N3O4 — CID 54651989

IUPACN-[[(2S,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-(4-pyridin-3-ylphenyl)azetidin-2-yl]methyl]-2-methoxy-N-methylacetamide
SMILESCOCC(=O)N(C)C[C@@H]1[C@@H](c2ccc(-c3cccnc3)cc2)[C@H](CO)N1C(C)=O
InChIInChI=1S/C22H27N3O4/c1-15(27)25-19(12-24(2)21(28)14-29-3)22(20(25)13-26)17-8-6-16(7-9-17)18-5-4-10-23-11-18/h4-11,19-20,22,26H,12-14H2,1-3H3/t19-,20+,22-/m1/s1
InChIKeyDLDDHIIYZFBDKF-RZUBCFFCSA-N
MW397.48 g/mol
LogP1.53
Rot. Bonds7

About N-[[(2S,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-(4-pyridin-3-ylphenyl)azetidin-2-yl]methyl]-2-methoxy-N-methylacetamide

N-[[(2S,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-(4-pyridin-3-ylphenyl)azetidin-2-yl]methyl]-2-methoxy-N-methylacetamide (PubChem CID 54651989) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is N-[[(2S,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-(4-pyridin-3-ylphenyl)azetidin-2-yl]methyl]-2-methoxy-N-methylacetamide.

Molecular Properties

Compound NameN-[[(2S,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-(4-pyridin-3-ylphenyl)azetidin-2-yl]methyl]-2-methoxy-N-methylacetamide
PubChem CID54651989
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC NameN-[[(2S,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-(4-pyridin-3-ylphenyl)azetidin-2-yl]methyl]-2-methoxy-N-methylacetamide
SMILESCOCC(=O)N(C)C[C@@H]1[C@@H](c2ccc(-c3cccnc3)cc2)[C@H](CO)N1C(C)=O
InChIInChI=1S/C22H27N3O4/c1-15(27)25-19(12-24(2)21(28)14-29-3)22(20(25)13-26)17-8-6-16(7-9-17)18-5-4-10-23-11-18/h4-11,19-20,22,26H,12-14H2,1-3H3/t19-,20+,22-/m1/s1
InChIKeyDLDDHIIYZFBDKF-RZUBCFFCSA-N
XLogP1.53
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-(4-pyridin-3-ylphenyl)azetidin-2-yl]methyl]-2-methoxy-N-methylacetamide?
The IUPAC name of N-[[(2S,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-(4-pyridin-3-ylphenyl)azetidin-2-yl]methyl]-2-methoxy-N-methylacetamide (CID 54651989) is N-[[(2S,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-(4-pyridin-3-ylphenyl)azetidin-2-yl]methyl]-2-methoxy-N-methylacetamide.
What is the SMILES notation for N-[[(2S,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-(4-pyridin-3-ylphenyl)azetidin-2-yl]methyl]-2-methoxy-N-methylacetamide?
The canonical SMILES for N-[[(2S,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-(4-pyridin-3-ylphenyl)azetidin-2-yl]methyl]-2-methoxy-N-methylacetamide is COCC(=O)N(C)C[C@@H]1[C@@H](c2ccc(-c3cccnc3)cc2)[C@H](CO)N1C(C)=O.
What is the InChIKey of N-[[(2S,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-(4-pyridin-3-ylphenyl)azetidin-2-yl]methyl]-2-methoxy-N-methylacetamide?
The InChIKey is DLDDHIIYZFBDKF-RZUBCFFCSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-15(27)25-19(12-24(2)21(28)14-29-3)22(20(25)13-26)17-8-6-16(7-9-17)18-5-4-10-23-11-18/h4-11,19-20,22,26H,12-14H2,1-3H3/t19-,20+,22-/m1/s1.
What are the key properties of N-[[(2S,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-(4-pyridin-3-ylphenyl)azetidin-2-yl]methyl]-2-methoxy-N-methylacetamide?
N-[[(2S,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-(4-pyridin-3-ylphenyl)azetidin-2-yl]methyl]-2-methoxy-N-methylacetamide has a molecular weight of 397.48 g/mol, XLogP of 1.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-(4-pyridin-3-ylphenyl)azetidin-2-yl]methyl]-2-methoxy-N-methylacetamide is sourced from PubChem (CID 54651989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).