4-[[(2S,8S)-6-(3,5-dichlorophenyl)-7-methoxy-2-[4-(2-methylpropanoyl)triazol-1-yl]-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile

C28H25Cl2N5O3 — CID 69123130

IUPAC4-[[(2S,8S)-6-(3,5-dichlorophenyl)-7-methoxy-2-[4-(2-methylpropanoyl)triazol-1-yl]-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile
SMILESCOC1=C(c2cc(Cl)cc(Cl)c2)C(=O)N2C[C@@H](n3cc(C(=O)C(C)C)nn3)C[C@@]12Cc1ccc(C#N)cc1
InChIInChI=1S/C28H25Cl2N5O3/c1-16(2)25(36)23-15-35(33-32-23)22-12-28(11-17-4-6-18(13-31)7-5-17)26(38-3)24(27(37)34(28)14-22)19-8-20(29)10-21(30)9-19/h4-10,15-16,22H,11-12,14H2,1-3H3/t22-,28-/m0/s1
InChIKeyVEJYRVHEXCMQTF-DWACAAAGSA-N
MW550.45 g/mol
LogP5.12
Rot. Bonds7

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

4-[[(2S,8S)-6-(3,5-dichlorophenyl)-7-methoxy-2-[4-(2-methylpropanoyl)triazol-1-yl]-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile (PubChem CID 69123130) has the molecular formula C28H25Cl2N5O3 and a molecular weight of 550.45 g/mol. Its IUPAC name is 4-[[(2S,8S)-6-(3,5-dichlorophenyl)-7-methoxy-2-[4-(2-methylpropanoyl)triazol-1-yl]-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(2S,8S)-6-(3,5-dichlorophenyl)-7-methoxy-2-[4-(2-methylpropanoyl)triazol-1-yl]-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile
PubChem CID69123130
Molecular FormulaC28H25Cl2N5O3
Molecular Weight550.45 g/mol
Exact Mass549.13
IUPAC Name4-[[(2S,8S)-6-(3,5-dichlorophenyl)-7-methoxy-2-[4-(2-methylpropanoyl)triazol-1-yl]-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile
SMILESCOC1=C(c2cc(Cl)cc(Cl)c2)C(=O)N2C[C@@H](n3cc(C(=O)C(C)C)nn3)C[C@@]12Cc1ccc(C#N)cc1
InChIInChI=1S/C28H25Cl2N5O3/c1-16(2)25(36)23-15-35(33-32-23)22-12-28(11-17-4-6-18(13-31)7-5-17)26(38-3)24(27(37)34(28)14-22)19-8-20(29)10-21(30)9-19/h4-10,15-16,22H,11-12,14H2,1-3H3/t22-,28-/m0/s1
InChIKeyVEJYRVHEXCMQTF-DWACAAAGSA-N
XLogP5.12
TPSA101.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.45
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[[(2S,8S)-6-(3,5-dichlorophenyl)-7-methoxy-2-[4-(2-methylpropanoyl)triazol-1-yl]-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,8S)-6-(3,5-dichlorophenyl)-7-methoxy-2-[4-(2-methylpropanoyl)triazol-1-yl]-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile?
The IUPAC name of 4-[[(2S,8S)-6-(3,5-dichlorophenyl)-7-methoxy-2-[4-(2-methylpropanoyl)triazol-1-yl]-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile (CID 69123130) is 4-[[(2S,8S)-6-(3,5-dichlorophenyl)-7-methoxy-2-[4-(2-methylpropanoyl)triazol-1-yl]-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[(2S,8S)-6-(3,5-dichlorophenyl)-7-methoxy-2-[4-(2-methylpropanoyl)triazol-1-yl]-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[(2S,8S)-6-(3,5-dichlorophenyl)-7-methoxy-2-[4-(2-methylpropanoyl)triazol-1-yl]-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile is COC1=C(c2cc(Cl)cc(Cl)c2)C(=O)N2C[C@@H](n3cc(C(=O)C(C)C)nn3)C[C@@]12Cc1ccc(C#N)cc1.
What is the InChIKey of 4-[[(2S,8S)-6-(3,5-dichlorophenyl)-7-methoxy-2-[4-(2-methylpropanoyl)triazol-1-yl]-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile?
The InChIKey is VEJYRVHEXCMQTF-DWACAAAGSA-N. The full InChI is InChI=1S/C28H25Cl2N5O3/c1-16(2)25(36)23-15-35(33-32-23)22-12-28(11-17-4-6-18(13-31)7-5-17)26(38-3)24(27(37)34(28)14-22)19-8-20(29)10-21(30)9-19/h4-10,15-16,22H,11-12,14H2,1-3H3/t22-,28-/m0/s1.
What are the key properties of 4-[[(2S,8S)-6-(3,5-dichlorophenyl)-7-methoxy-2-[4-(2-methylpropanoyl)triazol-1-yl]-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile?
4-[[(2S,8S)-6-(3,5-dichlorophenyl)-7-methoxy-2-[4-(2-methylpropanoyl)triazol-1-yl]-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile has a molecular weight of 550.45 g/mol, XLogP of 5.12, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,8S)-6-(3,5-dichlorophenyl)-7-methoxy-2-[4-(2-methylpropanoyl)triazol-1-yl]-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile is sourced from PubChem (CID 69123130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).