(2E)-2-[(1R,11S,12R,13R,19S,21S)-10-(3-ethyl-8-methoxyindolo[2,3-a]quinolizin-2-yl)-11-hydroxy-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,9-tetraen-14-ylidene]acetic acid

C39H36N4O4 — CID 163194796

IUPAC(2E)-2-[(1R,11S,12R,13R,19S,21S)-10-(3-ethyl-8-methoxyindolo[2,3-a]quinolizin-2-yl)-11-hydroxy-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,9-tetraen-14-ylidene]acetic acid
SMILESCCc1cn2ccc3c4c(OC)cccc4nc-3c2cc1C1=CN2c3ccccc3[C@]34CCN5C/C(=C/C(=O)O)[C@H](C[C@H]53)[C@@H]([C@@H]1O)[C@H]24
InChIInChI=1S/C39H36N4O4/c1-3-21-18-41-13-11-23-34-28(8-6-10-31(34)47-2)40-36(23)30(41)16-24(21)26-20-43-29-9-5-4-7-27(29)39-12-14-42-19-22(15-33(44)45)25(17-32(39)42)35(37(26)46)38(39)43/h4-11,13,15-16,18,20,25,32,35,37-38,46H,3,12,14,17,19H2,1-2H3,(H,44,45)/b22-15-/t25-,32-,35-,37+,38-,39+/m0/s1
InChIKeyBAOFYTRCQGOFJD-VWIAFJSDSA-N
MW624.74 g/mol
LogP5.74
Rot. Bonds4

About (2E)-2-[(1R,11S,12R,13R,19S,21S)-10-(3-ethyl-8-methoxyindolo[2,3-a]quinolizin-2-yl)-11-hydroxy-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,9-tetraen-14-ylidene]acetic acid

(2E)-2-[(1R,11S,12R,13R,19S,21S)-10-(3-ethyl-8-methoxyindolo[2,3-a]quinolizin-2-yl)-11-hydroxy-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,9-tetraen-14-ylidene]acetic acid (PubChem CID 163194796) has the molecular formula C39H36N4O4 and a molecular weight of 624.74 g/mol. Its IUPAC name is (2E)-2-[(1R,11S,12R,13R,19S,21S)-10-(3-ethyl-8-methoxyindolo[2,3-a]quinolizin-2-yl)-11-hydroxy-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,9-tetraen-14-ylidene]acetic acid.

Molecular Properties

Compound Name(2E)-2-[(1R,11S,12R,13R,19S,21S)-10-(3-ethyl-8-methoxyindolo[2,3-a]quinolizin-2-yl)-11-hydroxy-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,9-tetraen-14-ylidene]acetic acid
PubChem CID163194796
Molecular FormulaC39H36N4O4
Molecular Weight624.74 g/mol
Exact Mass624.27
IUPAC Name(2E)-2-[(1R,11S,12R,13R,19S,21S)-10-(3-ethyl-8-methoxyindolo[2,3-a]quinolizin-2-yl)-11-hydroxy-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,9-tetraen-14-ylidene]acetic acid
SMILESCCc1cn2ccc3c4c(OC)cccc4nc-3c2cc1C1=CN2c3ccccc3[C@]34CCN5C/C(=C/C(=O)O)[C@H](C[C@H]53)[C@@H]([C@@H]1O)[C@H]24
InChIInChI=1S/C39H36N4O4/c1-3-21-18-41-13-11-23-34-28(8-6-10-31(34)47-2)40-36(23)30(41)16-24(21)26-20-43-29-9-5-4-7-27(29)39-12-14-42-19-22(15-33(44)45)25(17-32(39)42)35(37(26)46)38(39)43/h4-11,13,15-16,18,20,25,32,35,37-38,46H,3,12,14,17,19H2,1-2H3,(H,44,45)/b22-15-/t25-,32-,35-,37+,38-,39+/m0/s1
InChIKeyBAOFYTRCQGOFJD-VWIAFJSDSA-N
XLogP5.74
TPSA90.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.74
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2E)-2-[(1R,11S,12R,13R,19S,21S)-10-(3-ethyl-8-methoxyindolo[2,3-a]quinolizin-2-yl)-11-hydroxy-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,9-tetraen-14-ylidene]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(1R,11S,12R,13R,19S,21S)-10-(3-ethyl-8-methoxyindolo[2,3-a]quinolizin-2-yl)-11-hydroxy-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,9-tetraen-14-ylidene]acetic acid?
The IUPAC name of (2E)-2-[(1R,11S,12R,13R,19S,21S)-10-(3-ethyl-8-methoxyindolo[2,3-a]quinolizin-2-yl)-11-hydroxy-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,9-tetraen-14-ylidene]acetic acid (CID 163194796) is (2E)-2-[(1R,11S,12R,13R,19S,21S)-10-(3-ethyl-8-methoxyindolo[2,3-a]quinolizin-2-yl)-11-hydroxy-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,9-tetraen-14-ylidene]acetic acid.
What is the SMILES notation for (2E)-2-[(1R,11S,12R,13R,19S,21S)-10-(3-ethyl-8-methoxyindolo[2,3-a]quinolizin-2-yl)-11-hydroxy-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,9-tetraen-14-ylidene]acetic acid?
The canonical SMILES for (2E)-2-[(1R,11S,12R,13R,19S,21S)-10-(3-ethyl-8-methoxyindolo[2,3-a]quinolizin-2-yl)-11-hydroxy-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,9-tetraen-14-ylidene]acetic acid is CCc1cn2ccc3c4c(OC)cccc4nc-3c2cc1C1=CN2c3ccccc3[C@]34CCN5C/C(=C/C(=O)O)[C@H](C[C@H]53)[C@@H]([C@@H]1O)[C@H]24.
What is the InChIKey of (2E)-2-[(1R,11S,12R,13R,19S,21S)-10-(3-ethyl-8-methoxyindolo[2,3-a]quinolizin-2-yl)-11-hydroxy-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,9-tetraen-14-ylidene]acetic acid?
The InChIKey is BAOFYTRCQGOFJD-VWIAFJSDSA-N. The full InChI is InChI=1S/C39H36N4O4/c1-3-21-18-41-13-11-23-34-28(8-6-10-31(34)47-2)40-36(23)30(41)16-24(21)26-20-43-29-9-5-4-7-27(29)39-12-14-42-19-22(15-33(44)45)25(17-32(39)42)35(37(26)46)38(39)43/h4-11,13,15-16,18,20,25,32,35,37-38,46H,3,12,14,17,19H2,1-2H3,(H,44,45)/b22-15-/t25-,32-,35-,37+,38-,39+/m0/s1.
What are the key properties of (2E)-2-[(1R,11S,12R,13R,19S,21S)-10-(3-ethyl-8-methoxyindolo[2,3-a]quinolizin-2-yl)-11-hydroxy-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,9-tetraen-14-ylidene]acetic acid?
(2E)-2-[(1R,11S,12R,13R,19S,21S)-10-(3-ethyl-8-methoxyindolo[2,3-a]quinolizin-2-yl)-11-hydroxy-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,9-tetraen-14-ylidene]acetic acid has a molecular weight of 624.74 g/mol, XLogP of 5.74, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(1R,11S,12R,13R,19S,21S)-10-(3-ethyl-8-methoxyindolo[2,3-a]quinolizin-2-yl)-11-hydroxy-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,9-tetraen-14-ylidene]acetic acid is sourced from PubChem (CID 163194796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).