N-[[(1R,2S,3R,4S)-6-[(2-chloro-3-hydroxyphenyl)methyl]-4-hydroxy-2-phenyl-6-azaspiro[2.4]heptan-1-yl]methyl]acetamide

C22H25ClN2O3 — CID 162629189

IUPACN-[[(1R,2S,3R,4S)-6-[(2-chloro-3-hydroxyphenyl)methyl]-4-hydroxy-2-phenyl-6-azaspiro[2.4]heptan-1-yl]methyl]acetamide
SMILESCC(=O)NC[C@@H]1[C@@H](c2ccccc2)[C@]12CN(Cc1cccc(O)c1Cl)C[C@H]2O
InChIInChI=1S/C22H25ClN2O3/c1-14(26)24-10-17-20(15-6-3-2-4-7-15)22(17)13-25(12-19(22)28)11-16-8-5-9-18(27)21(16)23/h2-9,17,19-20,27-28H,10-13H2,1H3,(H,24,26)/t17-,19-,20-,22-/m1/s1
InChIKeyLULVITPAMODAOD-JWUVWSEFSA-N
MW400.91 g/mol
LogP2.76
Rot. Bonds5

About N-[[(1R,2S,3R,4S)-6-[(2-chloro-3-hydroxyphenyl)methyl]-4-hydroxy-2-phenyl-6-azaspiro[2.4]heptan-1-yl]methyl]acetamide

N-[[(1R,2S,3R,4S)-6-[(2-chloro-3-hydroxyphenyl)methyl]-4-hydroxy-2-phenyl-6-azaspiro[2.4]heptan-1-yl]methyl]acetamide (PubChem CID 162629189) has the molecular formula C22H25ClN2O3 and a molecular weight of 400.91 g/mol. Its IUPAC name is N-[[(1R,2S,3R,4S)-6-[(2-chloro-3-hydroxyphenyl)methyl]-4-hydroxy-2-phenyl-6-azaspiro[2.4]heptan-1-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(1R,2S,3R,4S)-6-[(2-chloro-3-hydroxyphenyl)methyl]-4-hydroxy-2-phenyl-6-azaspiro[2.4]heptan-1-yl]methyl]acetamide
PubChem CID162629189
Molecular FormulaC22H25ClN2O3
Molecular Weight400.91 g/mol
Exact Mass400.16
IUPAC NameN-[[(1R,2S,3R,4S)-6-[(2-chloro-3-hydroxyphenyl)methyl]-4-hydroxy-2-phenyl-6-azaspiro[2.4]heptan-1-yl]methyl]acetamide
SMILESCC(=O)NC[C@@H]1[C@@H](c2ccccc2)[C@]12CN(Cc1cccc(O)c1Cl)C[C@H]2O
InChIInChI=1S/C22H25ClN2O3/c1-14(26)24-10-17-20(15-6-3-2-4-7-15)22(17)13-25(12-19(22)28)11-16-8-5-9-18(27)21(16)23/h2-9,17,19-20,27-28H,10-13H2,1H3,(H,24,26)/t17-,19-,20-,22-/m1/s1
InChIKeyLULVITPAMODAOD-JWUVWSEFSA-N
XLogP2.76
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.91
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[(1R,2S,3R,4S)-6-[(2-chloro-3-hydroxyphenyl)methyl]-4-hydroxy-2-phenyl-6-azaspiro[2.4]heptan-1-yl]methyl]acetamide?
The IUPAC name of N-[[(1R,2S,3R,4S)-6-[(2-chloro-3-hydroxyphenyl)methyl]-4-hydroxy-2-phenyl-6-azaspiro[2.4]heptan-1-yl]methyl]acetamide (CID 162629189) is N-[[(1R,2S,3R,4S)-6-[(2-chloro-3-hydroxyphenyl)methyl]-4-hydroxy-2-phenyl-6-azaspiro[2.4]heptan-1-yl]methyl]acetamide.
What is the SMILES notation for N-[[(1R,2S,3R,4S)-6-[(2-chloro-3-hydroxyphenyl)methyl]-4-hydroxy-2-phenyl-6-azaspiro[2.4]heptan-1-yl]methyl]acetamide?
The canonical SMILES for N-[[(1R,2S,3R,4S)-6-[(2-chloro-3-hydroxyphenyl)methyl]-4-hydroxy-2-phenyl-6-azaspiro[2.4]heptan-1-yl]methyl]acetamide is CC(=O)NC[C@@H]1[C@@H](c2ccccc2)[C@]12CN(Cc1cccc(O)c1Cl)C[C@H]2O.
What is the InChIKey of N-[[(1R,2S,3R,4S)-6-[(2-chloro-3-hydroxyphenyl)methyl]-4-hydroxy-2-phenyl-6-azaspiro[2.4]heptan-1-yl]methyl]acetamide?
The InChIKey is LULVITPAMODAOD-JWUVWSEFSA-N. The full InChI is InChI=1S/C22H25ClN2O3/c1-14(26)24-10-17-20(15-6-3-2-4-7-15)22(17)13-25(12-19(22)28)11-16-8-5-9-18(27)21(16)23/h2-9,17,19-20,27-28H,10-13H2,1H3,(H,24,26)/t17-,19-,20-,22-/m1/s1.
What are the key properties of N-[[(1R,2S,3R,4S)-6-[(2-chloro-3-hydroxyphenyl)methyl]-4-hydroxy-2-phenyl-6-azaspiro[2.4]heptan-1-yl]methyl]acetamide?
N-[[(1R,2S,3R,4S)-6-[(2-chloro-3-hydroxyphenyl)methyl]-4-hydroxy-2-phenyl-6-azaspiro[2.4]heptan-1-yl]methyl]acetamide has a molecular weight of 400.91 g/mol, XLogP of 2.76, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,2S,3R,4S)-6-[(2-chloro-3-hydroxyphenyl)methyl]-4-hydroxy-2-phenyl-6-azaspiro[2.4]heptan-1-yl]methyl]acetamide is sourced from PubChem (CID 162629189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).