2-[(6S)-5-(3,4-dichlorophenyl)sulfanyl-4-propan-2-yl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetaldehyde

C21H20Cl2N2OS — CID 89028462

IUPAC2-[(6S)-5-(3,4-dichlorophenyl)sulfanyl-4-propan-2-yl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetaldehyde
SMILESCC(C)c1nccc2c1c(Sc1ccc(Cl)c(Cl)c1)c1n2CC[C@H]1CC=O
InChIInChI=1S/C21H20Cl2N2OS/c1-12(2)19-18-17(5-8-24-19)25-9-6-13(7-10-26)20(25)21(18)27-14-3-4-15(22)16(23)11-14/h3-5,8,10-13H,6-7,9H2,1-2H3/t13-/m0/s1
InChIKeyBRUNMPWNJIISIW-ZDUSSCGKSA-N
MW419.38 g/mol
LogP6.69
Rot. Bonds5

About 2-[(6S)-5-(3,4-dichlorophenyl)sulfanyl-4-propan-2-yl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetaldehyde

2-[(6S)-5-(3,4-dichlorophenyl)sulfanyl-4-propan-2-yl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetaldehyde (PubChem CID 89028462) has the molecular formula C21H20Cl2N2OS and a molecular weight of 419.38 g/mol. Its IUPAC name is 2-[(6S)-5-(3,4-dichlorophenyl)sulfanyl-4-propan-2-yl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(6S)-5-(3,4-dichlorophenyl)sulfanyl-4-propan-2-yl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetaldehyde
PubChem CID89028462
Molecular FormulaC21H20Cl2N2OS
Molecular Weight419.38 g/mol
Exact Mass418.07
IUPAC Name2-[(6S)-5-(3,4-dichlorophenyl)sulfanyl-4-propan-2-yl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetaldehyde
SMILESCC(C)c1nccc2c1c(Sc1ccc(Cl)c(Cl)c1)c1n2CC[C@H]1CC=O
InChIInChI=1S/C21H20Cl2N2OS/c1-12(2)19-18-17(5-8-24-19)25-9-6-13(7-10-26)20(25)21(18)27-14-3-4-15(22)16(23)11-14/h3-5,8,10-13H,6-7,9H2,1-2H3/t13-/m0/s1
InChIKeyBRUNMPWNJIISIW-ZDUSSCGKSA-N
XLogP6.69
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.38
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(6S)-5-(3,4-dichlorophenyl)sulfanyl-4-propan-2-yl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetaldehyde?
The IUPAC name of 2-[(6S)-5-(3,4-dichlorophenyl)sulfanyl-4-propan-2-yl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetaldehyde (CID 89028462) is 2-[(6S)-5-(3,4-dichlorophenyl)sulfanyl-4-propan-2-yl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetaldehyde.
What is the SMILES notation for 2-[(6S)-5-(3,4-dichlorophenyl)sulfanyl-4-propan-2-yl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetaldehyde?
The canonical SMILES for 2-[(6S)-5-(3,4-dichlorophenyl)sulfanyl-4-propan-2-yl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetaldehyde is CC(C)c1nccc2c1c(Sc1ccc(Cl)c(Cl)c1)c1n2CC[C@H]1CC=O.
What is the InChIKey of 2-[(6S)-5-(3,4-dichlorophenyl)sulfanyl-4-propan-2-yl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetaldehyde?
The InChIKey is BRUNMPWNJIISIW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H20Cl2N2OS/c1-12(2)19-18-17(5-8-24-19)25-9-6-13(7-10-26)20(25)21(18)27-14-3-4-15(22)16(23)11-14/h3-5,8,10-13H,6-7,9H2,1-2H3/t13-/m0/s1.
What are the key properties of 2-[(6S)-5-(3,4-dichlorophenyl)sulfanyl-4-propan-2-yl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetaldehyde?
2-[(6S)-5-(3,4-dichlorophenyl)sulfanyl-4-propan-2-yl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetaldehyde has a molecular weight of 419.38 g/mol, XLogP of 6.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6S)-5-(3,4-dichlorophenyl)sulfanyl-4-propan-2-yl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetaldehyde is sourced from PubChem (CID 89028462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).