4-[[8-[2-(5-chlorocyclohexa-1,5-dien-1-yl)ethenyl]-9-ethyl-2,3,7-trimethyl-4-pyrrolidin-1-ylcyclodeca-1,4,8-trien-1-yl]methyl]-3-ethyl-6-propyl-2,3-dihydropyridine

C38H55ClN2 — CID 91330251

IUPAC4-[[8-[2-(5-chlorocyclohexa-1,5-dien-1-yl)ethenyl]-9-ethyl-2,3,7-trimethyl-4-pyrrolidin-1-ylcyclodeca-1,4,8-trien-1-yl]methyl]-3-ethyl-6-propyl-2,3-dihydropyridine
SMILESCCCC1=NCC(CC)C(CC2=C(C)C(C)C(N3CCCC3)=CCC(C)C(C=CC3=CCCC(Cl)=C3)=C(CC)C2)=C1
InChIInChI=1S/C38H55ClN2/c1-7-13-36-25-34(32(9-3)26-40-36)24-33-23-31(8-2)37(18-17-30-14-12-15-35(39)22-30)27(4)16-19-38(29(6)28(33)5)41-20-10-11-21-41/h14,17-19,22,25,27,29,32H,7-13,15-16,20-21,23-24,26H2,1-6H3
InChIKeyFZQDCCUMGYLVIM-UHFFFAOYSA-N
MW575.33 g/mol
LogP11.05
Rot. Bonds9

About 4-[[8-[2-(5-chlorocyclohexa-1,5-dien-1-yl)ethenyl]-9-ethyl-2,3,7-trimethyl-4-pyrrolidin-1-ylcyclodeca-1,4,8-trien-1-yl]methyl]-3-ethyl-6-propyl-2,3-dihydropyridine

4-[[8-[2-(5-chlorocyclohexa-1,5-dien-1-yl)ethenyl]-9-ethyl-2,3,7-trimethyl-4-pyrrolidin-1-ylcyclodeca-1,4,8-trien-1-yl]methyl]-3-ethyl-6-propyl-2,3-dihydropyridine (PubChem CID 91330251) has the molecular formula C38H55ClN2 and a molecular weight of 575.33 g/mol. Its IUPAC name is 4-[[8-[2-(5-chlorocyclohexa-1,5-dien-1-yl)ethenyl]-9-ethyl-2,3,7-trimethyl-4-pyrrolidin-1-ylcyclodeca-1,4,8-trien-1-yl]methyl]-3-ethyl-6-propyl-2,3-dihydropyridine.

Molecular Properties

Compound Name4-[[8-[2-(5-chlorocyclohexa-1,5-dien-1-yl)ethenyl]-9-ethyl-2,3,7-trimethyl-4-pyrrolidin-1-ylcyclodeca-1,4,8-trien-1-yl]methyl]-3-ethyl-6-propyl-2,3-dihydropyridine
PubChem CID91330251
Molecular FormulaC38H55ClN2
Molecular Weight575.33 g/mol
Exact Mass574.41
IUPAC Name4-[[8-[2-(5-chlorocyclohexa-1,5-dien-1-yl)ethenyl]-9-ethyl-2,3,7-trimethyl-4-pyrrolidin-1-ylcyclodeca-1,4,8-trien-1-yl]methyl]-3-ethyl-6-propyl-2,3-dihydropyridine
SMILESCCCC1=NCC(CC)C(CC2=C(C)C(C)C(N3CCCC3)=CCC(C)C(C=CC3=CCCC(Cl)=C3)=C(CC)C2)=C1
InChIInChI=1S/C38H55ClN2/c1-7-13-36-25-34(32(9-3)26-40-36)24-33-23-31(8-2)37(18-17-30-14-12-15-35(39)22-30)27(4)16-19-38(29(6)28(33)5)41-20-10-11-21-41/h14,17-19,22,25,27,29,32H,7-13,15-16,20-21,23-24,26H2,1-6H3
InChIKeyFZQDCCUMGYLVIM-UHFFFAOYSA-N
XLogP11.05
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.33
LogP ≤ 511.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[[8-[2-(5-chlorocyclohexa-1,5-dien-1-yl)ethenyl]-9-ethyl-2,3,7-trimethyl-4-pyrrolidin-1-ylcyclodeca-1,4,8-trien-1-yl]methyl]-3-ethyl-6-propyl-2,3-dihydropyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[8-[2-(5-chlorocyclohexa-1,5-dien-1-yl)ethenyl]-9-ethyl-2,3,7-trimethyl-4-pyrrolidin-1-ylcyclodeca-1,4,8-trien-1-yl]methyl]-3-ethyl-6-propyl-2,3-dihydropyridine?
The IUPAC name of 4-[[8-[2-(5-chlorocyclohexa-1,5-dien-1-yl)ethenyl]-9-ethyl-2,3,7-trimethyl-4-pyrrolidin-1-ylcyclodeca-1,4,8-trien-1-yl]methyl]-3-ethyl-6-propyl-2,3-dihydropyridine (CID 91330251) is 4-[[8-[2-(5-chlorocyclohexa-1,5-dien-1-yl)ethenyl]-9-ethyl-2,3,7-trimethyl-4-pyrrolidin-1-ylcyclodeca-1,4,8-trien-1-yl]methyl]-3-ethyl-6-propyl-2,3-dihydropyridine.
What is the SMILES notation for 4-[[8-[2-(5-chlorocyclohexa-1,5-dien-1-yl)ethenyl]-9-ethyl-2,3,7-trimethyl-4-pyrrolidin-1-ylcyclodeca-1,4,8-trien-1-yl]methyl]-3-ethyl-6-propyl-2,3-dihydropyridine?
The canonical SMILES for 4-[[8-[2-(5-chlorocyclohexa-1,5-dien-1-yl)ethenyl]-9-ethyl-2,3,7-trimethyl-4-pyrrolidin-1-ylcyclodeca-1,4,8-trien-1-yl]methyl]-3-ethyl-6-propyl-2,3-dihydropyridine is CCCC1=NCC(CC)C(CC2=C(C)C(C)C(N3CCCC3)=CCC(C)C(C=CC3=CCCC(Cl)=C3)=C(CC)C2)=C1.
What is the InChIKey of 4-[[8-[2-(5-chlorocyclohexa-1,5-dien-1-yl)ethenyl]-9-ethyl-2,3,7-trimethyl-4-pyrrolidin-1-ylcyclodeca-1,4,8-trien-1-yl]methyl]-3-ethyl-6-propyl-2,3-dihydropyridine?
The InChIKey is FZQDCCUMGYLVIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H55ClN2/c1-7-13-36-25-34(32(9-3)26-40-36)24-33-23-31(8-2)37(18-17-30-14-12-15-35(39)22-30)27(4)16-19-38(29(6)28(33)5)41-20-10-11-21-41/h14,17-19,22,25,27,29,32H,7-13,15-16,20-21,23-24,26H2,1-6H3.
What are the key properties of 4-[[8-[2-(5-chlorocyclohexa-1,5-dien-1-yl)ethenyl]-9-ethyl-2,3,7-trimethyl-4-pyrrolidin-1-ylcyclodeca-1,4,8-trien-1-yl]methyl]-3-ethyl-6-propyl-2,3-dihydropyridine?
4-[[8-[2-(5-chlorocyclohexa-1,5-dien-1-yl)ethenyl]-9-ethyl-2,3,7-trimethyl-4-pyrrolidin-1-ylcyclodeca-1,4,8-trien-1-yl]methyl]-3-ethyl-6-propyl-2,3-dihydropyridine has a molecular weight of 575.33 g/mol, XLogP of 11.05, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[8-[2-(5-chlorocyclohexa-1,5-dien-1-yl)ethenyl]-9-ethyl-2,3,7-trimethyl-4-pyrrolidin-1-ylcyclodeca-1,4,8-trien-1-yl]methyl]-3-ethyl-6-propyl-2,3-dihydropyridine is sourced from PubChem (CID 91330251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).