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

C22H20Cl2N2O2S — CID 44591535

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

2-[4-(cyclopropylmethyl)-5-(3,4-dichlorophenyl)sulfanyl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid (PubChem CID 44591535) has the molecular formula C22H20Cl2N2O2S and a molecular weight of 447.39 g/mol. Its IUPAC name is 2-[4-(cyclopropylmethyl)-5-(3,4-dichlorophenyl)sulfanyl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-(cyclopropylmethyl)-5-(3,4-dichlorophenyl)sulfanyl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid
• PubChem CID: 44591535
• Molecular Formula: C22H20Cl2N2O2S
• Molecular Weight: 447.39 g/mol
• Exact Mass: 446.06
• IUPAC Name: 2-[4-(cyclopropylmethyl)-5-(3,4-dichlorophenyl)sulfanyl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid
• SMILES: O=C(O)CC1CCn2c1c(Sc1ccc(Cl)c(Cl)c1)c1c(CC3CC3)nccc12
• InChI: InChI=1S/C22H20Cl2N2O2S/c23-15-4-3-14(11-16(15)24)29-22-20-17(9-12-1-2-12)25-7-5-18(20)26-8-6-13(21(22)26)10-19(27)28/h3-5,7,11-13H,1-2,6,8-10H2,(H,27,28)
• InChIKey: ZIQDFMUCLQBQDQ-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 55.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.39
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyclopropylmethyl)-5-(3,4-dichlorophenyl)sulfanyl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid?

The IUPAC name of 2-[4-(cyclopropylmethyl)-5-(3,4-dichlorophenyl)sulfanyl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid (CID 44591535) is 2-[4-(cyclopropylmethyl)-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-(cyclopropylmethyl)-5-(3,4-dichlorophenyl)sulfanyl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid?

The canonical SMILES for 2-[4-(cyclopropylmethyl)-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(CC3CC3)nccc12.

What is the InChIKey of 2-[4-(cyclopropylmethyl)-5-(3,4-dichlorophenyl)sulfanyl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid?

The InChIKey is ZIQDFMUCLQBQDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2N2O2S/c23-15-4-3-14(11-16(15)24)29-22-20-17(9-12-1-2-12)25-7-5-18(20)26-8-6-13(21(22)26)10-19(27)28/h3-5,7,11-13H,1-2,6,8-10H2,(H,27,28).

What are the key properties of 2-[4-(cyclopropylmethyl)-5-(3,4-dichlorophenyl)sulfanyl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid?

2-[4-(cyclopropylmethyl)-5-(3,4-dichlorophenyl)sulfanyl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid has a molecular weight of 447.39 g/mol, XLogP of 6.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(cyclopropylmethyl)-5-(3,4-dichlorophenyl)sulfanyl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid is sourced from PubChem (CID 44591535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).