methyl 2-(3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl)-2-(14-ethyl-10-oxa-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6-trien-9-yl)acetate

C40H48N4O3 — CID 5088913

IUPACmethyl 2-(3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl)-2-(14-ethyl-10-oxa-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6-trien-9-yl)acetate
SMILESCC=C1CN2CCc3c([nH]c4ccccc34)C2CC1C(C(=O)OC)C1OCC2C3CC4N(CCC45c4ccccc4N1C25)CC3CC
InChIInChI=1S/C40H48N4O3/c1-4-23-21-43-17-15-40-30-11-7-9-13-32(30)44-37(40)29(27(23)19-34(40)43)22-47-38(44)35(39(45)46-3)28-18-33-36-26(14-16-42(33)20-24(28)5-2)25-10-6-8-12-31(25)41-36/h5-13,23,27-29,33-35,37-38,41H,4,14-22H2,1-3H3
InChIKeyISDWYSGTYITCHG-UHFFFAOYSA-N
MW632.85 g/mol
LogP6.06
Rot. Bonds4

About methyl 2-(3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl)-2-(14-ethyl-10-oxa-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6-trien-9-yl)acetate

methyl 2-(3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl)-2-(14-ethyl-10-oxa-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6-trien-9-yl)acetate (PubChem CID 5088913) has the molecular formula C40H48N4O3 and a molecular weight of 632.85 g/mol. Its IUPAC name is methyl 2-(3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl)-2-(14-ethyl-10-oxa-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6-trien-9-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl)-2-(14-ethyl-10-oxa-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6-trien-9-yl)acetate
PubChem CID5088913
Molecular FormulaC40H48N4O3
Molecular Weight632.85 g/mol
Exact Mass632.37
IUPAC Namemethyl 2-(3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl)-2-(14-ethyl-10-oxa-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6-trien-9-yl)acetate
SMILESCC=C1CN2CCc3c([nH]c4ccccc34)C2CC1C(C(=O)OC)C1OCC2C3CC4N(CCC45c4ccccc4N1C25)CC3CC
InChIInChI=1S/C40H48N4O3/c1-4-23-21-43-17-15-40-30-11-7-9-13-32(30)44-37(40)29(27(23)19-34(40)43)22-47-38(44)35(39(45)46-3)28-18-33-36-26(14-16-42(33)20-24(28)5-2)25-10-6-8-12-31(25)41-36/h5-13,23,27-29,33-35,37-38,41H,4,14-22H2,1-3H3
InChIKeyISDWYSGTYITCHG-UHFFFAOYSA-N
XLogP6.06
TPSA61.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.85
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 2-(3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl)-2-(14-ethyl-10-oxa-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6-trien-9-yl)acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl)-2-(14-ethyl-10-oxa-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6-trien-9-yl)acetate?
The IUPAC name of methyl 2-(3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl)-2-(14-ethyl-10-oxa-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6-trien-9-yl)acetate (CID 5088913) is methyl 2-(3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl)-2-(14-ethyl-10-oxa-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6-trien-9-yl)acetate.
What is the SMILES notation for methyl 2-(3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl)-2-(14-ethyl-10-oxa-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6-trien-9-yl)acetate?
The canonical SMILES for methyl 2-(3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl)-2-(14-ethyl-10-oxa-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6-trien-9-yl)acetate is CC=C1CN2CCc3c([nH]c4ccccc34)C2CC1C(C(=O)OC)C1OCC2C3CC4N(CCC45c4ccccc4N1C25)CC3CC.
What is the InChIKey of methyl 2-(3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl)-2-(14-ethyl-10-oxa-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6-trien-9-yl)acetate?
The InChIKey is ISDWYSGTYITCHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48N4O3/c1-4-23-21-43-17-15-40-30-11-7-9-13-32(30)44-37(40)29(27(23)19-34(40)43)22-47-38(44)35(39(45)46-3)28-18-33-36-26(14-16-42(33)20-24(28)5-2)25-10-6-8-12-31(25)41-36/h5-13,23,27-29,33-35,37-38,41H,4,14-22H2,1-3H3.
What are the key properties of methyl 2-(3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl)-2-(14-ethyl-10-oxa-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6-trien-9-yl)acetate?
methyl 2-(3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl)-2-(14-ethyl-10-oxa-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6-trien-9-yl)acetate has a molecular weight of 632.85 g/mol, XLogP of 6.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl)-2-(14-ethyl-10-oxa-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6-trien-9-yl)acetate is sourced from PubChem (CID 5088913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).