2-[4-cyclopropyl-5-(3,4-dichlorophenyl)sulfanyl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid

C21H18Cl2N2O2S — CID 44591515

IUPAC2-[4-cyclopropyl-5-(3,4-dichlorophenyl)sulfanyl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid
SMILESO=C(O)CC1CCn2c1c(Sc1ccc(Cl)c(Cl)c1)c1c(C3CC3)nccc12
InChIInChI=1S/C21H18Cl2N2O2S/c22-14-4-3-13(10-15(14)23)28-21-18-16(5-7-24-19(18)11-1-2-11)25-8-6-12(20(21)25)9-17(26)27/h3-5,7,10-12H,1-2,6,8-9H2,(H,26,27)
InChIKeyCKSFQUBFLPPBLA-UHFFFAOYSA-N
MW433.36 g/mol
LogP6.33
Rot. Bonds5

About 2-[4-cyclopropyl-5-(3,4-dichlorophenyl)sulfanyl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid

2-[4-cyclopropyl-5-(3,4-dichlorophenyl)sulfanyl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid (PubChem CID 44591515) has the molecular formula C21H18Cl2N2O2S and a molecular weight of 433.36 g/mol. Its IUPAC name is 2-[4-cyclopropyl-5-(3,4-dichlorophenyl)sulfanyl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid.

Molecular Properties

Compound Name2-[4-cyclopropyl-5-(3,4-dichlorophenyl)sulfanyl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid
PubChem CID44591515
Molecular FormulaC21H18Cl2N2O2S
Molecular Weight433.36 g/mol
Exact Mass432.05
IUPAC Name2-[4-cyclopropyl-5-(3,4-dichlorophenyl)sulfanyl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid
SMILESO=C(O)CC1CCn2c1c(Sc1ccc(Cl)c(Cl)c1)c1c(C3CC3)nccc12
InChIInChI=1S/C21H18Cl2N2O2S/c22-14-4-3-13(10-15(14)23)28-21-18-16(5-7-24-19(18)11-1-2-11)25-8-6-12(20(21)25)9-17(26)27/h3-5,7,10-12H,1-2,6,8-9H2,(H,26,27)
InChIKeyCKSFQUBFLPPBLA-UHFFFAOYSA-N
XLogP6.33
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.36
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-cyclopropyl-5-(3,4-dichlorophenyl)sulfanyl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid?
The IUPAC name of 2-[4-cyclopropyl-5-(3,4-dichlorophenyl)sulfanyl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid (CID 44591515) is 2-[4-cyclopropyl-5-(3,4-dichlorophenyl)sulfanyl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid.
What is the SMILES notation for 2-[4-cyclopropyl-5-(3,4-dichlorophenyl)sulfanyl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid?
The canonical SMILES for 2-[4-cyclopropyl-5-(3,4-dichlorophenyl)sulfanyl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid is O=C(O)CC1CCn2c1c(Sc1ccc(Cl)c(Cl)c1)c1c(C3CC3)nccc12.
What is the InChIKey of 2-[4-cyclopropyl-5-(3,4-dichlorophenyl)sulfanyl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid?
The InChIKey is CKSFQUBFLPPBLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N2O2S/c22-14-4-3-13(10-15(14)23)28-21-18-16(5-7-24-19(18)11-1-2-11)25-8-6-12(20(21)25)9-17(26)27/h3-5,7,10-12H,1-2,6,8-9H2,(H,26,27).
What are the key properties of 2-[4-cyclopropyl-5-(3,4-dichlorophenyl)sulfanyl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid?
2-[4-cyclopropyl-5-(3,4-dichlorophenyl)sulfanyl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid has a molecular weight of 433.36 g/mol, XLogP of 6.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-cyclopropyl-5-(3,4-dichlorophenyl)sulfanyl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid is sourced from PubChem (CID 44591515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).