methyl (E)-2-[(1R,6R,7S,8aS)-6-ethyl-2'-oxo-1'-[6-(4-phenylmethoxyphenoxy)hexyl]spiro[3,5,6,7,8,8a-hexahydro-2H-indolizine-1,3'-indole]-7-yl]-3-methoxyprop-2-enoate

C41H50N2O6 — CID 121367726

IUPACmethyl (E)-2-[(1R,6R,7S,8aS)-6-ethyl-2'-oxo-1'-[6-(4-phenylmethoxyphenoxy)hexyl]spiro[3,5,6,7,8,8a-hexahydro-2H-indolizine-1,3'-indole]-7-yl]-3-methoxyprop-2-enoate
SMILESCC[C@H]1CN2CC[C@]3(C(=O)N(CCCCCCOc4ccc(OCc5ccccc5)cc4)c4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIInChI=1S/C41H50N2O6/c1-4-31-27-42-24-22-41(38(42)26-34(31)35(29-46-2)39(44)47-3)36-16-10-11-17-37(36)43(40(41)45)23-12-5-6-13-25-48-32-18-20-33(21-19-32)49-28-30-14-8-7-9-15-30/h7-11,14-21,29,31,34,38H,4-6,12-13,22-28H2,1-3H3/b35-29+/t31-,34-,38-,41+/m0/s1
InChIKeyRECTTXVHJHDXQR-SHNDEVMYSA-N
MW666.86 g/mol
LogP7.31
Rot. Bonds15

About methyl (E)-2-[(1R,6R,7S,8aS)-6-ethyl-2'-oxo-1'-[6-(4-phenylmethoxyphenoxy)hexyl]spiro[3,5,6,7,8,8a-hexahydro-2H-indolizine-1,3'-indole]-7-yl]-3-methoxyprop-2-enoate

methyl (E)-2-[(1R,6R,7S,8aS)-6-ethyl-2'-oxo-1'-[6-(4-phenylmethoxyphenoxy)hexyl]spiro[3,5,6,7,8,8a-hexahydro-2H-indolizine-1,3'-indole]-7-yl]-3-methoxyprop-2-enoate (PubChem CID 121367726) has the molecular formula C41H50N2O6 and a molecular weight of 666.86 g/mol. Its IUPAC name is methyl (E)-2-[(1R,6R,7S,8aS)-6-ethyl-2'-oxo-1'-[6-(4-phenylmethoxyphenoxy)hexyl]spiro[3,5,6,7,8,8a-hexahydro-2H-indolizine-1,3'-indole]-7-yl]-3-methoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[(1R,6R,7S,8aS)-6-ethyl-2'-oxo-1'-[6-(4-phenylmethoxyphenoxy)hexyl]spiro[3,5,6,7,8,8a-hexahydro-2H-indolizine-1,3'-indole]-7-yl]-3-methoxyprop-2-enoate
PubChem CID121367726
Molecular FormulaC41H50N2O6
Molecular Weight666.86 g/mol
Exact Mass666.37
IUPAC Namemethyl (E)-2-[(1R,6R,7S,8aS)-6-ethyl-2'-oxo-1'-[6-(4-phenylmethoxyphenoxy)hexyl]spiro[3,5,6,7,8,8a-hexahydro-2H-indolizine-1,3'-indole]-7-yl]-3-methoxyprop-2-enoate
SMILESCC[C@H]1CN2CC[C@]3(C(=O)N(CCCCCCOc4ccc(OCc5ccccc5)cc4)c4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIInChI=1S/C41H50N2O6/c1-4-31-27-42-24-22-41(38(42)26-34(31)35(29-46-2)39(44)47-3)36-16-10-11-17-37(36)43(40(41)45)23-12-5-6-13-25-48-32-18-20-33(21-19-32)49-28-30-14-8-7-9-15-30/h7-11,14-21,29,31,34,38H,4-6,12-13,22-28H2,1-3H3/b35-29+/t31-,34-,38-,41+/m0/s1
InChIKeyRECTTXVHJHDXQR-SHNDEVMYSA-N
XLogP7.31
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.86
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E)-2-[(1R,6R,7S,8aS)-6-ethyl-2'-oxo-1'-[6-(4-phenylmethoxyphenoxy)hexyl]spiro[3,5,6,7,8,8a-hexahydro-2H-indolizine-1,3'-indole]-7-yl]-3-methoxyprop-2-enoate with MolForge

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Related Compounds

methyl (E)-2-[(1R,6R,7S)-6-ethyl-2'-oxo-1'-[8-(4-phenylmethoxyphenoxy)octyl]spiro[3,5,6,7,8,8a-hexahydro-2H-indolizine-1,3'-indole]-7-yl]-3-methoxyprop-2-enoate
CID 129057720
methyl (E)-2-[(1R,6R,7S,8aS)-1'-[8-(3,4-dimethoxyphenoxy)octyl]-6-ethyl-2'-oxospiro[3,5,6,7,8,8a-hexahydro-2H-indolizine-1,3'-indole]-7-yl]-3-methoxyprop-2-enoate
CID 121368991
methyl (E)-2-[(1R,6R,7S)-1'-[(4-bromophenyl)methyl]-6-ethyl-2'-oxospiro[3,5,6,7,8,8a-hexahydro-2H-indolizine-1,3'-indole]-7-yl]-3-methoxyprop-2-enoate
CID 90466442
8-[(1R,6R,7S)-7-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]-6-ethyl-2'-oxospiro[3,5,6,7,8,8a-hexahydro-2H-indolizine-1,3'-indole]-1'-yl]octyl 4-bromo-2-iodobenzoate
CID 129057723
methyl (E)-2-[(2S,6'S,7'S)-4-cyano-6'-ethyl-3-oxospiro[1H-indole-2,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate
CID 122656132
methyl (E)-2-[(2S,6'S,7'S,8'aS)-6'-ethyl-4-(5-methylthiophen-2-yl)-3-oxospiro[1H-indole-2,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate
CID 178142599
methyl (E)-2-[(2S,6'S,7'S,8'aS)-6'-ethyl-4-methoxy-5-methyl-3-oxospiro[1H-indole-2,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate
CID 178142584
methyl 2-[(7aS)-3-ethyl-7a-hydroxy-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate
CID 171034939
methyl (Z)-2-[(7aS)-3-ethyl-7a-hydroxy-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate
CID 130473898
methyl (E)-2-[(7aS)-10-bromo-3-ethyl-7a-hydroxy-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate
CID 146389233
ethyl (3R)-1-[3-(4-phenylmethoxyphenoxy)propyl]piperidine-3-carboxylate
CID 40800660
methyl (Z)-3-methoxy-2-(2-phenylcyclopropyl)prop-2-enoate
CID 20832386

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-[(1R,6R,7S,8aS)-6-ethyl-2'-oxo-1'-[6-(4-phenylmethoxyphenoxy)hexyl]spiro[3,5,6,7,8,8a-hexahydro-2H-indolizine-1,3'-indole]-7-yl]-3-methoxyprop-2-enoate?
The IUPAC name of methyl (E)-2-[(1R,6R,7S,8aS)-6-ethyl-2'-oxo-1'-[6-(4-phenylmethoxyphenoxy)hexyl]spiro[3,5,6,7,8,8a-hexahydro-2H-indolizine-1,3'-indole]-7-yl]-3-methoxyprop-2-enoate (CID 121367726) is methyl (E)-2-[(1R,6R,7S,8aS)-6-ethyl-2'-oxo-1'-[6-(4-phenylmethoxyphenoxy)hexyl]spiro[3,5,6,7,8,8a-hexahydro-2H-indolizine-1,3'-indole]-7-yl]-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl (E)-2-[(1R,6R,7S,8aS)-6-ethyl-2'-oxo-1'-[6-(4-phenylmethoxyphenoxy)hexyl]spiro[3,5,6,7,8,8a-hexahydro-2H-indolizine-1,3'-indole]-7-yl]-3-methoxyprop-2-enoate?
The canonical SMILES for methyl (E)-2-[(1R,6R,7S,8aS)-6-ethyl-2'-oxo-1'-[6-(4-phenylmethoxyphenoxy)hexyl]spiro[3,5,6,7,8,8a-hexahydro-2H-indolizine-1,3'-indole]-7-yl]-3-methoxyprop-2-enoate is CC[C@H]1CN2CC[C@]3(C(=O)N(CCCCCCOc4ccc(OCc5ccccc5)cc4)c4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC.
What is the InChIKey of methyl (E)-2-[(1R,6R,7S,8aS)-6-ethyl-2'-oxo-1'-[6-(4-phenylmethoxyphenoxy)hexyl]spiro[3,5,6,7,8,8a-hexahydro-2H-indolizine-1,3'-indole]-7-yl]-3-methoxyprop-2-enoate?
The InChIKey is RECTTXVHJHDXQR-SHNDEVMYSA-N. The full InChI is InChI=1S/C41H50N2O6/c1-4-31-27-42-24-22-41(38(42)26-34(31)35(29-46-2)39(44)47-3)36-16-10-11-17-37(36)43(40(41)45)23-12-5-6-13-25-48-32-18-20-33(21-19-32)49-28-30-14-8-7-9-15-30/h7-11,14-21,29,31,34,38H,4-6,12-13,22-28H2,1-3H3/b35-29+/t31-,34-,38-,41+/m0/s1.
What are the key properties of methyl (E)-2-[(1R,6R,7S,8aS)-6-ethyl-2'-oxo-1'-[6-(4-phenylmethoxyphenoxy)hexyl]spiro[3,5,6,7,8,8a-hexahydro-2H-indolizine-1,3'-indole]-7-yl]-3-methoxyprop-2-enoate?
methyl (E)-2-[(1R,6R,7S,8aS)-6-ethyl-2'-oxo-1'-[6-(4-phenylmethoxyphenoxy)hexyl]spiro[3,5,6,7,8,8a-hexahydro-2H-indolizine-1,3'-indole]-7-yl]-3-methoxyprop-2-enoate has a molecular weight of 666.86 g/mol, XLogP of 7.31, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[(1R,6R,7S,8aS)-6-ethyl-2'-oxo-1'-[6-(4-phenylmethoxyphenoxy)hexyl]spiro[3,5,6,7,8,8a-hexahydro-2H-indolizine-1,3'-indole]-7-yl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 121367726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).