methyl (2R)-2-[(2R,3E)-3-ethylidene-1,2,4,12-tetrahydroindolo[2,3-a]quinolizin-5-ium-2-yl]-2-[(1R,9S,12S,13S,14S,19S,21S)-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

C40H45N4O3+ — CID 132576378

IUPACmethyl (2R)-2-[(2R,3E)-3-ethylidene-1,2,4,12-tetrahydroindolo[2,3-a]quinolizin-5-ium-2-yl]-2-[(1R,9S,12S,13S,14S,19S,21S)-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
SMILESC/C=C1/C[n+]2ccc3c([nH]c4ccccc43)c2C[C@@H]1[C@@H](C(=O)OC)[C@@H]1OC[C@H]2[C@H]3C[C@@H]4N(CC[C@@]45c4ccccc4N1[C@@H]25)C[C@H]3CC
InChIInChI=1S/C40H44N4O3/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/h5-14,16,23,27-29,34-35,37-38H,4,15,17-22H2,1-3H3/p+1/b24-5-/t23-,27+,28+,29+,34+,35-,37+,38+,40-/m1/s1
InChIKeyNTYUVNILMFXXRA-SNDVQFAZSA-O
MW629.83 g/mol
LogP5.75
Rot. Bonds4

About methyl (2R)-2-[(2R,3E)-3-ethylidene-1,2,4,12-tetrahydroindolo[2,3-a]quinolizin-5-ium-2-yl]-2-[(1R,9S,12S,13S,14S,19S,21S)-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 (2R)-2-[(2R,3E)-3-ethylidene-1,2,4,12-tetrahydroindolo[2,3-a]quinolizin-5-ium-2-yl]-2-[(1R,9S,12S,13S,14S,19S,21S)-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 132576378) has the molecular formula C40H45N4O3+ and a molecular weight of 629.83 g/mol. Its IUPAC name is methyl (2R)-2-[(2R,3E)-3-ethylidene-1,2,4,12-tetrahydroindolo[2,3-a]quinolizin-5-ium-2-yl]-2-[(1R,9S,12S,13S,14S,19S,21S)-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 (2R)-2-[(2R,3E)-3-ethylidene-1,2,4,12-tetrahydroindolo[2,3-a]quinolizin-5-ium-2-yl]-2-[(1R,9S,12S,13S,14S,19S,21S)-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 CID132576378
Molecular FormulaC40H45N4O3+
Molecular Weight629.83 g/mol
Exact Mass629.35
IUPAC Namemethyl (2R)-2-[(2R,3E)-3-ethylidene-1,2,4,12-tetrahydroindolo[2,3-a]quinolizin-5-ium-2-yl]-2-[(1R,9S,12S,13S,14S,19S,21S)-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
SMILESC/C=C1/C[n+]2ccc3c([nH]c4ccccc43)c2C[C@@H]1[C@@H](C(=O)OC)[C@@H]1OC[C@H]2[C@H]3C[C@@H]4N(CC[C@@]45c4ccccc4N1[C@@H]25)C[C@H]3CC
InChIInChI=1S/C40H44N4O3/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/h5-14,16,23,27-29,34-35,37-38H,4,15,17-22H2,1-3H3/p+1/b24-5-/t23-,27+,28+,29+,34+,35-,37+,38+,40-/m1/s1
InChIKeyNTYUVNILMFXXRA-SNDVQFAZSA-O
XLogP5.75
TPSA61.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.83
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze methyl (2R)-2-[(2R,3E)-3-ethylidene-1,2,4,12-tetrahydroindolo[2,3-a]quinolizin-5-ium-2-yl]-2-[(1R,9S,12S,13S,14S,19S,21S)-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 (2R)-2-[(2R,3E)-3-ethylidene-1,2,4,12-tetrahydroindolo[2,3-a]quinolizin-5-ium-2-yl]-2-[(1R,9S,12S,13S,14S,19S,21S)-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 (2R)-2-[(2R,3E)-3-ethylidene-1,2,4,12-tetrahydroindolo[2,3-a]quinolizin-5-ium-2-yl]-2-[(1R,9S,12S,13S,14S,19S,21S)-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 132576378) is methyl (2R)-2-[(2R,3E)-3-ethylidene-1,2,4,12-tetrahydroindolo[2,3-a]quinolizin-5-ium-2-yl]-2-[(1R,9S,12S,13S,14S,19S,21S)-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 (2R)-2-[(2R,3E)-3-ethylidene-1,2,4,12-tetrahydroindolo[2,3-a]quinolizin-5-ium-2-yl]-2-[(1R,9S,12S,13S,14S,19S,21S)-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 (2R)-2-[(2R,3E)-3-ethylidene-1,2,4,12-tetrahydroindolo[2,3-a]quinolizin-5-ium-2-yl]-2-[(1R,9S,12S,13S,14S,19S,21S)-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 C/C=C1/C[n+]2ccc3c([nH]c4ccccc43)c2C[C@@H]1[C@@H](C(=O)OC)[C@@H]1OC[C@H]2[C@H]3C[C@@H]4N(CC[C@@]45c4ccccc4N1[C@@H]25)C[C@H]3CC.
What is the InChIKey of methyl (2R)-2-[(2R,3E)-3-ethylidene-1,2,4,12-tetrahydroindolo[2,3-a]quinolizin-5-ium-2-yl]-2-[(1R,9S,12S,13S,14S,19S,21S)-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 NTYUVNILMFXXRA-SNDVQFAZSA-O. The full InChI is InChI=1S/C40H44N4O3/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/h5-14,16,23,27-29,34-35,37-38H,4,15,17-22H2,1-3H3/p+1/b24-5-/t23-,27+,28+,29+,34+,35-,37+,38+,40-/m1/s1.
What are the key properties of methyl (2R)-2-[(2R,3E)-3-ethylidene-1,2,4,12-tetrahydroindolo[2,3-a]quinolizin-5-ium-2-yl]-2-[(1R,9S,12S,13S,14S,19S,21S)-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 (2R)-2-[(2R,3E)-3-ethylidene-1,2,4,12-tetrahydroindolo[2,3-a]quinolizin-5-ium-2-yl]-2-[(1R,9S,12S,13S,14S,19S,21S)-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 629.83 g/mol, XLogP of 5.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(2R,3E)-3-ethylidene-1,2,4,12-tetrahydroindolo[2,3-a]quinolizin-5-ium-2-yl]-2-[(1R,9S,12S,13S,14S,19S,21S)-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 132576378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).