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

C38H52N2O7 — CID 121368991

IUPACmethyl (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
SMILESCC[C@H]1CN2CC[C@]3(C(=O)N(CCCCCCCCOc4ccc(OC)c(OC)c4)c4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIInChI=1S/C38H52N2O7/c1-6-27-25-39-21-19-38(35(39)24-29(27)30(26-43-2)36(41)46-5)31-15-11-12-16-32(31)40(37(38)42)20-13-9-7-8-10-14-22-47-28-17-18-33(44-3)34(23-28)45-4/h11-12,15-18,23,26-27,29,35H,6-10,13-14,19-22,24-25H2,1-5H3/b30-26+/t27-,29-,35-,38+/m0/s1
InChIKeyPSCJOYBDHJMLEL-JENSDJOUSA-N
MW648.84 g/mol
LogP6.53
Rot. Bonds16

About 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

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 (PubChem CID 121368991) has the molecular formula C38H52N2O7 and a molecular weight of 648.84 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID121368991
Molecular FormulaC38H52N2O7
Molecular Weight648.84 g/mol
Exact Mass648.38
IUPAC Namemethyl (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
SMILESCC[C@H]1CN2CC[C@]3(C(=O)N(CCCCCCCCOc4ccc(OC)c(OC)c4)c4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIInChI=1S/C38H52N2O7/c1-6-27-25-39-21-19-38(35(39)24-29(27)30(26-43-2)36(41)46-5)31-15-11-12-16-32(31)40(37(38)42)20-13-9-7-8-10-14-22-47-28-17-18-33(44-3)34(23-28)45-4/h11-12,15-18,23,26-27,29,35H,6-10,13-14,19-22,24-25H2,1-5H3/b30-26+/t27-,29-,35-,38+/m0/s1
InChIKeyPSCJOYBDHJMLEL-JENSDJOUSA-N
XLogP6.53
TPSA86.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.84
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@H]1CN2CC[C@]3(C(=O)N(CCCCCCCCOc4ccc(OC)c(OC)c4)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)-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?
The InChIKey is PSCJOYBDHJMLEL-JENSDJOUSA-N. The full InChI is InChI=1S/C38H52N2O7/c1-6-27-25-39-21-19-38(35(39)24-29(27)30(26-43-2)36(41)46-5)31-15-11-12-16-32(31)40(37(38)42)20-13-9-7-8-10-14-22-47-28-17-18-33(44-3)34(23-28)45-4/h11-12,15-18,23,26-27,29,35H,6-10,13-14,19-22,24-25H2,1-5H3/b30-26+/t27-,29-,35-,38+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 648.84 g/mol, XLogP of 6.53, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 121368991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).