methyl (2R)-2-[2-(1-methylidene-3,5,6,7,8,8a-hexahydro-2H-indolizin-2-yl)ethyl]-3-phenylmethoxyhexanoate

C25H37NO3 — CID 89128719

IUPACmethyl (2R)-2-[2-(1-methylidene-3,5,6,7,8,8a-hexahydro-2H-indolizin-2-yl)ethyl]-3-phenylmethoxyhexanoate
SMILESC=C1C(CC[C@@H](C(=O)OC)C(CCC)OCc2ccccc2)CN2CCCCC12
InChIInChI=1S/C25H37NO3/c1-4-10-24(29-18-20-11-6-5-7-12-20)22(25(27)28-3)15-14-21-17-26-16-9-8-13-23(26)19(21)2/h5-7,11-12,21-24H,2,4,8-10,13-18H2,1,3H3/t21?,22-,23?,24?/m1/s1
InChIKeyGPXOZHKBQKDCHJ-NJEQKKOJSA-N
MW399.58 g/mol
LogP4.98
Rot. Bonds10

About methyl (2R)-2-[2-(1-methylidene-3,5,6,7,8,8a-hexahydro-2H-indolizin-2-yl)ethyl]-3-phenylmethoxyhexanoate

methyl (2R)-2-[2-(1-methylidene-3,5,6,7,8,8a-hexahydro-2H-indolizin-2-yl)ethyl]-3-phenylmethoxyhexanoate (PubChem CID 89128719) has the molecular formula C25H37NO3 and a molecular weight of 399.58 g/mol. Its IUPAC name is methyl (2R)-2-[2-(1-methylidene-3,5,6,7,8,8a-hexahydro-2H-indolizin-2-yl)ethyl]-3-phenylmethoxyhexanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[2-(1-methylidene-3,5,6,7,8,8a-hexahydro-2H-indolizin-2-yl)ethyl]-3-phenylmethoxyhexanoate
PubChem CID89128719
Molecular FormulaC25H37NO3
Molecular Weight399.58 g/mol
Exact Mass399.28
IUPAC Namemethyl (2R)-2-[2-(1-methylidene-3,5,6,7,8,8a-hexahydro-2H-indolizin-2-yl)ethyl]-3-phenylmethoxyhexanoate
SMILESC=C1C(CC[C@@H](C(=O)OC)C(CCC)OCc2ccccc2)CN2CCCCC12
InChIInChI=1S/C25H37NO3/c1-4-10-24(29-18-20-11-6-5-7-12-20)22(25(27)28-3)15-14-21-17-26-16-9-8-13-23(26)19(21)2/h5-7,11-12,21-24H,2,4,8-10,13-18H2,1,3H3/t21?,22-,23?,24?/m1/s1
InChIKeyGPXOZHKBQKDCHJ-NJEQKKOJSA-N
XLogP4.98
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.58
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (2R)-2-[2-(1-methylidene-3,5,6,7,8,8a-hexahydro-2H-indolizin-2-yl)ethyl]-3-phenylmethoxyhexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[2-(1-methylidene-3,5,6,7,8,8a-hexahydro-2H-indolizin-2-yl)ethyl]-3-phenylmethoxyhexanoate?
The IUPAC name of methyl (2R)-2-[2-(1-methylidene-3,5,6,7,8,8a-hexahydro-2H-indolizin-2-yl)ethyl]-3-phenylmethoxyhexanoate (CID 89128719) is methyl (2R)-2-[2-(1-methylidene-3,5,6,7,8,8a-hexahydro-2H-indolizin-2-yl)ethyl]-3-phenylmethoxyhexanoate.
What is the SMILES notation for methyl (2R)-2-[2-(1-methylidene-3,5,6,7,8,8a-hexahydro-2H-indolizin-2-yl)ethyl]-3-phenylmethoxyhexanoate?
The canonical SMILES for methyl (2R)-2-[2-(1-methylidene-3,5,6,7,8,8a-hexahydro-2H-indolizin-2-yl)ethyl]-3-phenylmethoxyhexanoate is C=C1C(CC[C@@H](C(=O)OC)C(CCC)OCc2ccccc2)CN2CCCCC12.
What is the InChIKey of methyl (2R)-2-[2-(1-methylidene-3,5,6,7,8,8a-hexahydro-2H-indolizin-2-yl)ethyl]-3-phenylmethoxyhexanoate?
The InChIKey is GPXOZHKBQKDCHJ-NJEQKKOJSA-N. The full InChI is InChI=1S/C25H37NO3/c1-4-10-24(29-18-20-11-6-5-7-12-20)22(25(27)28-3)15-14-21-17-26-16-9-8-13-23(26)19(21)2/h5-7,11-12,21-24H,2,4,8-10,13-18H2,1,3H3/t21?,22-,23?,24?/m1/s1.
What are the key properties of methyl (2R)-2-[2-(1-methylidene-3,5,6,7,8,8a-hexahydro-2H-indolizin-2-yl)ethyl]-3-phenylmethoxyhexanoate?
methyl (2R)-2-[2-(1-methylidene-3,5,6,7,8,8a-hexahydro-2H-indolizin-2-yl)ethyl]-3-phenylmethoxyhexanoate has a molecular weight of 399.58 g/mol, XLogP of 4.98, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[2-(1-methylidene-3,5,6,7,8,8a-hexahydro-2H-indolizin-2-yl)ethyl]-3-phenylmethoxyhexanoate is sourced from PubChem (CID 89128719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).