9-ethoxy-2,5,17,23,26-pentazaheptacyclo[16.12.0.03,16.04,13.06,11.019,24.025,30]triaconta-1(30),2,4,6(11),7,9,13,15,18,20,22,24,26,28-tetradecaen-12-one

C27H17N5O2 — CID 136740066

IUPAC9-ethoxy-2,5,17,23,26-pentazaheptacyclo[16.12.0.03,16.04,13.06,11.019,24.025,30]triaconta-1(30),2,4,6(11),7,9,13,15,18,20,22,24,26,28-tetradecaen-12-one
SMILESCCOc1ccc2nc3c(ccc4[nH]c5c6cccnc6c6ncccc6c5nc43)c(=O)c2c1
InChIInChI=1S/C27H17N5O2/c1-2-34-14-7-9-19-18(13-14)27(33)17-8-10-20-26(25(17)30-19)32-24-16-6-4-12-29-22(16)21-15(23(24)31-20)5-3-11-28-21/h3-13,31H,2H2,1H3
InChIKeyHTEGSZFOBNDDGE-UHFFFAOYSA-N
MW443.47 g/mol
LogP5.27
Rot. Bonds2

About 9-ethoxy-2,5,17,23,26-pentazaheptacyclo[16.12.0.03,16.04,13.06,11.019,24.025,30]triaconta-1(30),2,4,6(11),7,9,13,15,18,20,22,24,26,28-tetradecaen-12-one

9-ethoxy-2,5,17,23,26-pentazaheptacyclo[16.12.0.03,16.04,13.06,11.019,24.025,30]triaconta-1(30),2,4,6(11),7,9,13,15,18,20,22,24,26,28-tetradecaen-12-one (PubChem CID 136740066) has the molecular formula C27H17N5O2 and a molecular weight of 443.47 g/mol. Its IUPAC name is 9-ethoxy-2,5,17,23,26-pentazaheptacyclo[16.12.0.03,16.04,13.06,11.019,24.025,30]triaconta-1(30),2,4,6(11),7,9,13,15,18,20,22,24,26,28-tetradecaen-12-one.

Molecular Properties

Compound Name9-ethoxy-2,5,17,23,26-pentazaheptacyclo[16.12.0.03,16.04,13.06,11.019,24.025,30]triaconta-1(30),2,4,6(11),7,9,13,15,18,20,22,24,26,28-tetradecaen-12-one
PubChem CID136740066
Molecular FormulaC27H17N5O2
Molecular Weight443.47 g/mol
Exact Mass443.14
IUPAC Name9-ethoxy-2,5,17,23,26-pentazaheptacyclo[16.12.0.03,16.04,13.06,11.019,24.025,30]triaconta-1(30),2,4,6(11),7,9,13,15,18,20,22,24,26,28-tetradecaen-12-one
SMILESCCOc1ccc2nc3c(ccc4[nH]c5c6cccnc6c6ncccc6c5nc43)c(=O)c2c1
InChIInChI=1S/C27H17N5O2/c1-2-34-14-7-9-19-18(13-14)27(33)17-8-10-20-26(25(17)30-19)32-24-16-6-4-12-29-22(16)21-15(23(24)31-20)5-3-11-28-21/h3-13,31H,2H2,1H3
InChIKeyHTEGSZFOBNDDGE-UHFFFAOYSA-N
XLogP5.27
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.47
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 9-ethoxy-2,5,17,23,26-pentazaheptacyclo[16.12.0.03,16.04,13.06,11.019,24.025,30]triaconta-1(30),2,4,6(11),7,9,13,15,18,20,22,24,26,28-tetradecaen-12-one with MolForge

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Related Compounds

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2-octoxy-10H-acridin-9-one
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2-(2,6-dimethoxyquinolin-3-yl)-1H-imidazo[4,5-f][1,10]phenanthroline
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2-[(11-chloro-10H-indolo[3,2-b]quinolin-7-yl)oxy]-N,N-dimethylethanamine
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3-amino-9-ethoxy-2H-benzo[f]quinazolin-1-one
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5-ethoxy-3-pyridin-2-yl-1H-benzimidazol-2-one
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2-ethoxyxanthen-9-one
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2-ethoxythioxanthen-9-one
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2-ethoxy-10H-acridine-9-thione
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6-ethoxy-2-methyl-N-quinolin-8-ylquinolin-4-amine
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CID 4605296

Frequently Asked Questions

What is the IUPAC name of 9-ethoxy-2,5,17,23,26-pentazaheptacyclo[16.12.0.03,16.04,13.06,11.019,24.025,30]triaconta-1(30),2,4,6(11),7,9,13,15,18,20,22,24,26,28-tetradecaen-12-one?
The IUPAC name of 9-ethoxy-2,5,17,23,26-pentazaheptacyclo[16.12.0.03,16.04,13.06,11.019,24.025,30]triaconta-1(30),2,4,6(11),7,9,13,15,18,20,22,24,26,28-tetradecaen-12-one (CID 136740066) is 9-ethoxy-2,5,17,23,26-pentazaheptacyclo[16.12.0.03,16.04,13.06,11.019,24.025,30]triaconta-1(30),2,4,6(11),7,9,13,15,18,20,22,24,26,28-tetradecaen-12-one.
What is the SMILES notation for 9-ethoxy-2,5,17,23,26-pentazaheptacyclo[16.12.0.03,16.04,13.06,11.019,24.025,30]triaconta-1(30),2,4,6(11),7,9,13,15,18,20,22,24,26,28-tetradecaen-12-one?
The canonical SMILES for 9-ethoxy-2,5,17,23,26-pentazaheptacyclo[16.12.0.03,16.04,13.06,11.019,24.025,30]triaconta-1(30),2,4,6(11),7,9,13,15,18,20,22,24,26,28-tetradecaen-12-one is CCOc1ccc2nc3c(ccc4[nH]c5c6cccnc6c6ncccc6c5nc43)c(=O)c2c1.
What is the InChIKey of 9-ethoxy-2,5,17,23,26-pentazaheptacyclo[16.12.0.03,16.04,13.06,11.019,24.025,30]triaconta-1(30),2,4,6(11),7,9,13,15,18,20,22,24,26,28-tetradecaen-12-one?
The InChIKey is HTEGSZFOBNDDGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17N5O2/c1-2-34-14-7-9-19-18(13-14)27(33)17-8-10-20-26(25(17)30-19)32-24-16-6-4-12-29-22(16)21-15(23(24)31-20)5-3-11-28-21/h3-13,31H,2H2,1H3.
What are the key properties of 9-ethoxy-2,5,17,23,26-pentazaheptacyclo[16.12.0.03,16.04,13.06,11.019,24.025,30]triaconta-1(30),2,4,6(11),7,9,13,15,18,20,22,24,26,28-tetradecaen-12-one?
9-ethoxy-2,5,17,23,26-pentazaheptacyclo[16.12.0.03,16.04,13.06,11.019,24.025,30]triaconta-1(30),2,4,6(11),7,9,13,15,18,20,22,24,26,28-tetradecaen-12-one has a molecular weight of 443.47 g/mol, XLogP of 5.27, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethoxy-2,5,17,23,26-pentazaheptacyclo[16.12.0.03,16.04,13.06,11.019,24.025,30]triaconta-1(30),2,4,6(11),7,9,13,15,18,20,22,24,26,28-tetradecaen-12-one is sourced from PubChem (CID 136740066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).