(2S,6R)-9-(3-methoxypropoxy)-3,3-dimethyl-10-(2-methylpyrazol-3-yl)-15-oxo-4-oxa-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid

C26H29N3O6 — CID 139328957

IUPAC(2S,6R)-9-(3-methoxypropoxy)-3,3-dimethyl-10-(2-methylpyrazol-3-yl)-15-oxo-4-oxa-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid
SMILESCOCCCOc1cc2c(cc1-c1ccnn1C)-c1cc(=O)c(C(=O)O)cn1[C@H]1[C@@H]2COC1(C)C
InChIInChI=1S/C26H29N3O6/c1-26(2)24-19(14-35-26)15-11-23(34-9-5-8-33-4)17(20-6-7-27-28(20)3)10-16(15)21-12-22(30)18(25(31)32)13-29(21)24/h6-7,10-13,19,24H,5,8-9,14H2,1-4H3,(H,31,32)/t19-,24+/m1/s1
InChIKeyGCVNYIYBECTAFZ-DVECYGJZSA-N
MW479.53 g/mol
LogP3.48
Rot. Bonds7

About (2S,6R)-9-(3-methoxypropoxy)-3,3-dimethyl-10-(2-methylpyrazol-3-yl)-15-oxo-4-oxa-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid

(2S,6R)-9-(3-methoxypropoxy)-3,3-dimethyl-10-(2-methylpyrazol-3-yl)-15-oxo-4-oxa-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid (PubChem CID 139328957) has the molecular formula C26H29N3O6 and a molecular weight of 479.53 g/mol. Its IUPAC name is (2S,6R)-9-(3-methoxypropoxy)-3,3-dimethyl-10-(2-methylpyrazol-3-yl)-15-oxo-4-oxa-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid.

Molecular Properties

Compound Name(2S,6R)-9-(3-methoxypropoxy)-3,3-dimethyl-10-(2-methylpyrazol-3-yl)-15-oxo-4-oxa-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid
PubChem CID139328957
Molecular FormulaC26H29N3O6
Molecular Weight479.53 g/mol
Exact Mass479.21
IUPAC Name(2S,6R)-9-(3-methoxypropoxy)-3,3-dimethyl-10-(2-methylpyrazol-3-yl)-15-oxo-4-oxa-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid
SMILESCOCCCOc1cc2c(cc1-c1ccnn1C)-c1cc(=O)c(C(=O)O)cn1[C@H]1[C@@H]2COC1(C)C
InChIInChI=1S/C26H29N3O6/c1-26(2)24-19(14-35-26)15-11-23(34-9-5-8-33-4)17(20-6-7-27-28(20)3)10-16(15)21-12-22(30)18(25(31)32)13-29(21)24/h6-7,10-13,19,24H,5,8-9,14H2,1-4H3,(H,31,32)/t19-,24+/m1/s1
InChIKeyGCVNYIYBECTAFZ-DVECYGJZSA-N
XLogP3.48
TPSA104.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.53
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S,6R)-9-(3-methoxypropoxy)-3,3-dimethyl-10-(2-methylpyrazol-3-yl)-15-oxo-4-oxa-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,6R)-9-(3-methoxypropoxy)-3,3-dimethyl-10-(2-methylpyrazol-3-yl)-15-oxo-4-oxa-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid?
The IUPAC name of (2S,6R)-9-(3-methoxypropoxy)-3,3-dimethyl-10-(2-methylpyrazol-3-yl)-15-oxo-4-oxa-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid (CID 139328957) is (2S,6R)-9-(3-methoxypropoxy)-3,3-dimethyl-10-(2-methylpyrazol-3-yl)-15-oxo-4-oxa-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid.
What is the SMILES notation for (2S,6R)-9-(3-methoxypropoxy)-3,3-dimethyl-10-(2-methylpyrazol-3-yl)-15-oxo-4-oxa-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid?
The canonical SMILES for (2S,6R)-9-(3-methoxypropoxy)-3,3-dimethyl-10-(2-methylpyrazol-3-yl)-15-oxo-4-oxa-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid is COCCCOc1cc2c(cc1-c1ccnn1C)-c1cc(=O)c(C(=O)O)cn1[C@H]1[C@@H]2COC1(C)C.
What is the InChIKey of (2S,6R)-9-(3-methoxypropoxy)-3,3-dimethyl-10-(2-methylpyrazol-3-yl)-15-oxo-4-oxa-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid?
The InChIKey is GCVNYIYBECTAFZ-DVECYGJZSA-N. The full InChI is InChI=1S/C26H29N3O6/c1-26(2)24-19(14-35-26)15-11-23(34-9-5-8-33-4)17(20-6-7-27-28(20)3)10-16(15)21-12-22(30)18(25(31)32)13-29(21)24/h6-7,10-13,19,24H,5,8-9,14H2,1-4H3,(H,31,32)/t19-,24+/m1/s1.
What are the key properties of (2S,6R)-9-(3-methoxypropoxy)-3,3-dimethyl-10-(2-methylpyrazol-3-yl)-15-oxo-4-oxa-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid?
(2S,6R)-9-(3-methoxypropoxy)-3,3-dimethyl-10-(2-methylpyrazol-3-yl)-15-oxo-4-oxa-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid has a molecular weight of 479.53 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-9-(3-methoxypropoxy)-3,3-dimethyl-10-(2-methylpyrazol-3-yl)-15-oxo-4-oxa-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid is sourced from PubChem (CID 139328957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).