methyl 2-(1-benzyl-7-methyl-4a-pent-4-enoyl-2,3,4,5,6,7,8,8a-octahydroquinolin-5-yl)acetate

C25H35NO3 — CID 77138985

IUPACmethyl 2-(1-benzyl-7-methyl-4a-pent-4-enoyl-2,3,4,5,6,7,8,8a-octahydroquinolin-5-yl)acetate
SMILESC=CCCC(=O)C12CCCN(Cc3ccccc3)C1CC(C)CC2CC(=O)OC
InChIInChI=1S/C25H35NO3/c1-4-5-12-23(27)25-13-9-14-26(18-20-10-7-6-8-11-20)22(25)16-19(2)15-21(25)17-24(28)29-3/h4,6-8,10-11,19,21-22H,1,5,9,12-18H2,2-3H3
InChIKeyRMHFZMUPELDPMO-UHFFFAOYSA-N
MW397.56 g/mol
LogP4.78
Rot. Bonds8

About methyl 2-(1-benzyl-7-methyl-4a-pent-4-enoyl-2,3,4,5,6,7,8,8a-octahydroquinolin-5-yl)acetate

methyl 2-(1-benzyl-7-methyl-4a-pent-4-enoyl-2,3,4,5,6,7,8,8a-octahydroquinolin-5-yl)acetate (PubChem CID 77138985) has the molecular formula C25H35NO3 and a molecular weight of 397.56 g/mol. Its IUPAC name is methyl 2-(1-benzyl-7-methyl-4a-pent-4-enoyl-2,3,4,5,6,7,8,8a-octahydroquinolin-5-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(1-benzyl-7-methyl-4a-pent-4-enoyl-2,3,4,5,6,7,8,8a-octahydroquinolin-5-yl)acetate
PubChem CID77138985
Molecular FormulaC25H35NO3
Molecular Weight397.56 g/mol
Exact Mass397.26
IUPAC Namemethyl 2-(1-benzyl-7-methyl-4a-pent-4-enoyl-2,3,4,5,6,7,8,8a-octahydroquinolin-5-yl)acetate
SMILESC=CCCC(=O)C12CCCN(Cc3ccccc3)C1CC(C)CC2CC(=O)OC
InChIInChI=1S/C25H35NO3/c1-4-5-12-23(27)25-13-9-14-26(18-20-10-7-6-8-11-20)22(25)16-19(2)15-21(25)17-24(28)29-3/h4,6-8,10-11,19,21-22H,1,5,9,12-18H2,2-3H3
InChIKeyRMHFZMUPELDPMO-UHFFFAOYSA-N
XLogP4.78
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.56
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-benzyl-7-methyl-4a-pent-4-enoyl-2,3,4,5,6,7,8,8a-octahydroquinolin-5-yl)acetate?
The IUPAC name of methyl 2-(1-benzyl-7-methyl-4a-pent-4-enoyl-2,3,4,5,6,7,8,8a-octahydroquinolin-5-yl)acetate (CID 77138985) is methyl 2-(1-benzyl-7-methyl-4a-pent-4-enoyl-2,3,4,5,6,7,8,8a-octahydroquinolin-5-yl)acetate.
What is the SMILES notation for methyl 2-(1-benzyl-7-methyl-4a-pent-4-enoyl-2,3,4,5,6,7,8,8a-octahydroquinolin-5-yl)acetate?
The canonical SMILES for methyl 2-(1-benzyl-7-methyl-4a-pent-4-enoyl-2,3,4,5,6,7,8,8a-octahydroquinolin-5-yl)acetate is C=CCCC(=O)C12CCCN(Cc3ccccc3)C1CC(C)CC2CC(=O)OC.
What is the InChIKey of methyl 2-(1-benzyl-7-methyl-4a-pent-4-enoyl-2,3,4,5,6,7,8,8a-octahydroquinolin-5-yl)acetate?
The InChIKey is RMHFZMUPELDPMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35NO3/c1-4-5-12-23(27)25-13-9-14-26(18-20-10-7-6-8-11-20)22(25)16-19(2)15-21(25)17-24(28)29-3/h4,6-8,10-11,19,21-22H,1,5,9,12-18H2,2-3H3.
What are the key properties of methyl 2-(1-benzyl-7-methyl-4a-pent-4-enoyl-2,3,4,5,6,7,8,8a-octahydroquinolin-5-yl)acetate?
methyl 2-(1-benzyl-7-methyl-4a-pent-4-enoyl-2,3,4,5,6,7,8,8a-octahydroquinolin-5-yl)acetate has a molecular weight of 397.56 g/mol, XLogP of 4.78, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-benzyl-7-methyl-4a-pent-4-enoyl-2,3,4,5,6,7,8,8a-octahydroquinolin-5-yl)acetate is sourced from PubChem (CID 77138985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).