N-[(2S,8S)-8-[(4-cyanophenyl)methyl]-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-2-yl]-N-methylacetamide

C25H23Cl2N3O3 — CID 69123073

IUPACN-[(2S,8S)-8-[(4-cyanophenyl)methyl]-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-2-yl]-N-methylacetamide
SMILESCOC1=C(c2cc(Cl)cc(Cl)c2)C(=O)N2C[C@@H](N(C)C(C)=O)C[C@@]12Cc1ccc(C#N)cc1
InChIInChI=1S/C25H23Cl2N3O3/c1-15(31)29(2)21-12-25(11-16-4-6-17(13-28)7-5-16)23(33-3)22(24(32)30(25)14-21)18-8-19(26)10-20(27)9-18/h4-10,21H,11-12,14H2,1-3H3/t21-,25-/m0/s1
InChIKeyMIEXOFAWLGIAPD-OFVILXPXSA-N
MW484.38 g/mol
LogP4.30
Rot. Bonds5

About N-[(2S,8S)-8-[(4-cyanophenyl)methyl]-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-2-yl]-N-methylacetamide

N-[(2S,8S)-8-[(4-cyanophenyl)methyl]-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-2-yl]-N-methylacetamide (PubChem CID 69123073) has the molecular formula C25H23Cl2N3O3 and a molecular weight of 484.38 g/mol. Its IUPAC name is N-[(2S,8S)-8-[(4-cyanophenyl)methyl]-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-2-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-[(2S,8S)-8-[(4-cyanophenyl)methyl]-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-2-yl]-N-methylacetamide
PubChem CID69123073
Molecular FormulaC25H23Cl2N3O3
Molecular Weight484.38 g/mol
Exact Mass483.11
IUPAC NameN-[(2S,8S)-8-[(4-cyanophenyl)methyl]-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-2-yl]-N-methylacetamide
SMILESCOC1=C(c2cc(Cl)cc(Cl)c2)C(=O)N2C[C@@H](N(C)C(C)=O)C[C@@]12Cc1ccc(C#N)cc1
InChIInChI=1S/C25H23Cl2N3O3/c1-15(31)29(2)21-12-25(11-16-4-6-17(13-28)7-5-16)23(33-3)22(24(32)30(25)14-21)18-8-19(26)10-20(27)9-18/h4-10,21H,11-12,14H2,1-3H3/t21-,25-/m0/s1
InChIKeyMIEXOFAWLGIAPD-OFVILXPXSA-N
XLogP4.30
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.38
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,8S)-8-[(4-cyanophenyl)methyl]-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-2-yl]-N-methylacetamide?
The IUPAC name of N-[(2S,8S)-8-[(4-cyanophenyl)methyl]-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-2-yl]-N-methylacetamide (CID 69123073) is N-[(2S,8S)-8-[(4-cyanophenyl)methyl]-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-2-yl]-N-methylacetamide.
What is the SMILES notation for N-[(2S,8S)-8-[(4-cyanophenyl)methyl]-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-2-yl]-N-methylacetamide?
The canonical SMILES for N-[(2S,8S)-8-[(4-cyanophenyl)methyl]-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-2-yl]-N-methylacetamide is COC1=C(c2cc(Cl)cc(Cl)c2)C(=O)N2C[C@@H](N(C)C(C)=O)C[C@@]12Cc1ccc(C#N)cc1.
What is the InChIKey of N-[(2S,8S)-8-[(4-cyanophenyl)methyl]-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-2-yl]-N-methylacetamide?
The InChIKey is MIEXOFAWLGIAPD-OFVILXPXSA-N. The full InChI is InChI=1S/C25H23Cl2N3O3/c1-15(31)29(2)21-12-25(11-16-4-6-17(13-28)7-5-16)23(33-3)22(24(32)30(25)14-21)18-8-19(26)10-20(27)9-18/h4-10,21H,11-12,14H2,1-3H3/t21-,25-/m0/s1.
What are the key properties of N-[(2S,8S)-8-[(4-cyanophenyl)methyl]-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-2-yl]-N-methylacetamide?
N-[(2S,8S)-8-[(4-cyanophenyl)methyl]-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-2-yl]-N-methylacetamide has a molecular weight of 484.38 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,8S)-8-[(4-cyanophenyl)methyl]-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-2-yl]-N-methylacetamide is sourced from PubChem (CID 69123073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).