11-chloro-10-(3-methoxypropoxy)-3,3-dimethyl-16-oxo-7-oxa-1,12-diazatetracyclo[12.4.0.02,6.08,13]octadeca-8,10,12,14,17-pentaene-17-carboxylic acid

C22H25ClN2O6 — CID 139462444

IUPAC11-chloro-10-(3-methoxypropoxy)-3,3-dimethyl-16-oxo-7-oxa-1,12-diazatetracyclo[12.4.0.02,6.08,13]octadeca-8,10,12,14,17-pentaene-17-carboxylic acid
SMILESCOCCCOc1cc2c(nc1Cl)-c1cc(=O)c(C(=O)O)cn1C1C(CCC1(C)C)O2
InChIInChI=1S/C22H25ClN2O6/c1-22(2)6-5-15-19(22)25-11-12(21(27)28)14(26)9-13(25)18-16(31-15)10-17(20(23)24-18)30-8-4-7-29-3/h9-11,15,19H,4-8H2,1-3H3,(H,27,28)
InChIKeyCRZDFLBIBZRNLZ-UHFFFAOYSA-N
MW448.90 g/mol
LogP3.80
Rot. Bonds6

About 11-chloro-10-(3-methoxypropoxy)-3,3-dimethyl-16-oxo-7-oxa-1,12-diazatetracyclo[12.4.0.02,6.08,13]octadeca-8,10,12,14,17-pentaene-17-carboxylic acid

11-chloro-10-(3-methoxypropoxy)-3,3-dimethyl-16-oxo-7-oxa-1,12-diazatetracyclo[12.4.0.02,6.08,13]octadeca-8,10,12,14,17-pentaene-17-carboxylic acid (PubChem CID 139462444) has the molecular formula C22H25ClN2O6 and a molecular weight of 448.90 g/mol. Its IUPAC name is 11-chloro-10-(3-methoxypropoxy)-3,3-dimethyl-16-oxo-7-oxa-1,12-diazatetracyclo[12.4.0.02,6.08,13]octadeca-8,10,12,14,17-pentaene-17-carboxylic acid.

Molecular Properties

Compound Name11-chloro-10-(3-methoxypropoxy)-3,3-dimethyl-16-oxo-7-oxa-1,12-diazatetracyclo[12.4.0.02,6.08,13]octadeca-8,10,12,14,17-pentaene-17-carboxylic acid
PubChem CID139462444
Molecular FormulaC22H25ClN2O6
Molecular Weight448.90 g/mol
Exact Mass448.14
IUPAC Name11-chloro-10-(3-methoxypropoxy)-3,3-dimethyl-16-oxo-7-oxa-1,12-diazatetracyclo[12.4.0.02,6.08,13]octadeca-8,10,12,14,17-pentaene-17-carboxylic acid
SMILESCOCCCOc1cc2c(nc1Cl)-c1cc(=O)c(C(=O)O)cn1C1C(CCC1(C)C)O2
InChIInChI=1S/C22H25ClN2O6/c1-22(2)6-5-15-19(22)25-11-12(21(27)28)14(26)9-13(25)18-16(31-15)10-17(20(23)24-18)30-8-4-7-29-3/h9-11,15,19H,4-8H2,1-3H3,(H,27,28)
InChIKeyCRZDFLBIBZRNLZ-UHFFFAOYSA-N
XLogP3.80
TPSA99.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.90
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 11-chloro-10-(3-methoxypropoxy)-3,3-dimethyl-16-oxo-7-oxa-1,12-diazatetracyclo[12.4.0.02,6.08,13]octadeca-8,10,12,14,17-pentaene-17-carboxylic acid?
The IUPAC name of 11-chloro-10-(3-methoxypropoxy)-3,3-dimethyl-16-oxo-7-oxa-1,12-diazatetracyclo[12.4.0.02,6.08,13]octadeca-8,10,12,14,17-pentaene-17-carboxylic acid (CID 139462444) is 11-chloro-10-(3-methoxypropoxy)-3,3-dimethyl-16-oxo-7-oxa-1,12-diazatetracyclo[12.4.0.02,6.08,13]octadeca-8,10,12,14,17-pentaene-17-carboxylic acid.
What is the SMILES notation for 11-chloro-10-(3-methoxypropoxy)-3,3-dimethyl-16-oxo-7-oxa-1,12-diazatetracyclo[12.4.0.02,6.08,13]octadeca-8,10,12,14,17-pentaene-17-carboxylic acid?
The canonical SMILES for 11-chloro-10-(3-methoxypropoxy)-3,3-dimethyl-16-oxo-7-oxa-1,12-diazatetracyclo[12.4.0.02,6.08,13]octadeca-8,10,12,14,17-pentaene-17-carboxylic acid is COCCCOc1cc2c(nc1Cl)-c1cc(=O)c(C(=O)O)cn1C1C(CCC1(C)C)O2.
What is the InChIKey of 11-chloro-10-(3-methoxypropoxy)-3,3-dimethyl-16-oxo-7-oxa-1,12-diazatetracyclo[12.4.0.02,6.08,13]octadeca-8,10,12,14,17-pentaene-17-carboxylic acid?
The InChIKey is CRZDFLBIBZRNLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O6/c1-22(2)6-5-15-19(22)25-11-12(21(27)28)14(26)9-13(25)18-16(31-15)10-17(20(23)24-18)30-8-4-7-29-3/h9-11,15,19H,4-8H2,1-3H3,(H,27,28).
What are the key properties of 11-chloro-10-(3-methoxypropoxy)-3,3-dimethyl-16-oxo-7-oxa-1,12-diazatetracyclo[12.4.0.02,6.08,13]octadeca-8,10,12,14,17-pentaene-17-carboxylic acid?
11-chloro-10-(3-methoxypropoxy)-3,3-dimethyl-16-oxo-7-oxa-1,12-diazatetracyclo[12.4.0.02,6.08,13]octadeca-8,10,12,14,17-pentaene-17-carboxylic acid has a molecular weight of 448.90 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-chloro-10-(3-methoxypropoxy)-3,3-dimethyl-16-oxo-7-oxa-1,12-diazatetracyclo[12.4.0.02,6.08,13]octadeca-8,10,12,14,17-pentaene-17-carboxylic acid is sourced from PubChem (CID 139462444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).