7-chloro-8-[2-(2-methoxyethoxy)ethoxy]-3-oxo-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5,7,9,18(22),19-hexaene-19-carbonitrile

C22H26ClN5O6 — CID 11443264

IUPAC7-chloro-8-[2-(2-methoxyethoxy)ethoxy]-3-oxo-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5,7,9,18(22),19-hexaene-19-carbonitrile
SMILESCOCCOCCOc1cc2c(cc1Cl)NC(=O)Nc1cnc(C#N)c(n1)OCCCCCO2
InChIInChI=1S/C22H26ClN5O6/c1-30-7-8-31-9-10-33-18-12-19-16(11-15(18)23)26-22(29)28-20-14-25-17(13-24)21(27-20)34-6-4-2-3-5-32-19/h11-12,14H,2-10H2,1H3,(H2,26,27,28,29)
InChIKeyFZYFYATUKIIRDO-UHFFFAOYSA-N
MW491.93 g/mol
LogP3.63
Rot. Bonds7

About 7-chloro-8-[2-(2-methoxyethoxy)ethoxy]-3-oxo-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5,7,9,18(22),19-hexaene-19-carbonitrile

7-chloro-8-[2-(2-methoxyethoxy)ethoxy]-3-oxo-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5,7,9,18(22),19-hexaene-19-carbonitrile (PubChem CID 11443264) has the molecular formula C22H26ClN5O6 and a molecular weight of 491.93 g/mol. Its IUPAC name is 7-chloro-8-[2-(2-methoxyethoxy)ethoxy]-3-oxo-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5,7,9,18(22),19-hexaene-19-carbonitrile.

Molecular Properties

Compound Name7-chloro-8-[2-(2-methoxyethoxy)ethoxy]-3-oxo-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5,7,9,18(22),19-hexaene-19-carbonitrile
PubChem CID11443264
Molecular FormulaC22H26ClN5O6
Molecular Weight491.93 g/mol
Exact Mass491.16
IUPAC Name7-chloro-8-[2-(2-methoxyethoxy)ethoxy]-3-oxo-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5,7,9,18(22),19-hexaene-19-carbonitrile
SMILESCOCCOCCOc1cc2c(cc1Cl)NC(=O)Nc1cnc(C#N)c(n1)OCCCCCO2
InChIInChI=1S/C22H26ClN5O6/c1-30-7-8-31-9-10-33-18-12-19-16(11-15(18)23)26-22(29)28-20-14-25-17(13-24)21(27-20)34-6-4-2-3-5-32-19/h11-12,14H,2-10H2,1H3,(H2,26,27,28,29)
InChIKeyFZYFYATUKIIRDO-UHFFFAOYSA-N
XLogP3.63
TPSA136.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.93
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 7-chloro-8-[2-(2-methoxyethoxy)ethoxy]-3-oxo-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5,7,9,18(22),19-hexaene-19-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-8-[2-(2-methoxyethoxy)ethoxy]-3-oxo-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5,7,9,18(22),19-hexaene-19-carbonitrile?
The IUPAC name of 7-chloro-8-[2-(2-methoxyethoxy)ethoxy]-3-oxo-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5,7,9,18(22),19-hexaene-19-carbonitrile (CID 11443264) is 7-chloro-8-[2-(2-methoxyethoxy)ethoxy]-3-oxo-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5,7,9,18(22),19-hexaene-19-carbonitrile.
What is the SMILES notation for 7-chloro-8-[2-(2-methoxyethoxy)ethoxy]-3-oxo-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5,7,9,18(22),19-hexaene-19-carbonitrile?
The canonical SMILES for 7-chloro-8-[2-(2-methoxyethoxy)ethoxy]-3-oxo-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5,7,9,18(22),19-hexaene-19-carbonitrile is COCCOCCOc1cc2c(cc1Cl)NC(=O)Nc1cnc(C#N)c(n1)OCCCCCO2.
What is the InChIKey of 7-chloro-8-[2-(2-methoxyethoxy)ethoxy]-3-oxo-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5,7,9,18(22),19-hexaene-19-carbonitrile?
The InChIKey is FZYFYATUKIIRDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5O6/c1-30-7-8-31-9-10-33-18-12-19-16(11-15(18)23)26-22(29)28-20-14-25-17(13-24)21(27-20)34-6-4-2-3-5-32-19/h11-12,14H,2-10H2,1H3,(H2,26,27,28,29).
What are the key properties of 7-chloro-8-[2-(2-methoxyethoxy)ethoxy]-3-oxo-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5,7,9,18(22),19-hexaene-19-carbonitrile?
7-chloro-8-[2-(2-methoxyethoxy)ethoxy]-3-oxo-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5,7,9,18(22),19-hexaene-19-carbonitrile has a molecular weight of 491.93 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-8-[2-(2-methoxyethoxy)ethoxy]-3-oxo-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5,7,9,18(22),19-hexaene-19-carbonitrile is sourced from PubChem (CID 11443264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).