3,4-dimethoxy-13-[(1-methylpyrazol-4-yl)methyl]-21-oxa-10,13,17-triazatetracyclo[16.6.2.12,6.022,26]heptacosa-1(25),2,4,6(27),22(26),23-hexaene-9,16-dione;formic acid

C31H39N5O7 — CID 155972062

IUPAC3,4-dimethoxy-13-[(1-methylpyrazol-4-yl)methyl]-21-oxa-10,13,17-triazatetracyclo[16.6.2.12,6.022,26]heptacosa-1(25),2,4,6(27),22(26),23-hexaene-9,16-dione;formic acid
SMILESCOc1cc2cc(c1OC)-c1ccc3c(c1)C(CCO3)NC(=O)CCN(Cc1cnn(C)c1)CCNC(=O)CC2.O=CO
InChIInChI=1S/C30H37N5O5.CH2O2/c1-34-18-21(17-32-34)19-35-11-8-29(37)33-25-9-13-40-26-6-5-22(16-24(25)26)23-14-20(4-7-28(36)31-10-12-35)15-27(38-2)30(23)39-3;2-1-3/h5-6,14-18,25H,4,7-13,19H2,1-3H3,(H,31,36)(H,33,37);1H,(H,2,3)
InChIKeyLLCIADSESDDDJC-UHFFFAOYSA-N
MW593.68 g/mol
LogP2.70
Rot. Bonds4

About 3,4-dimethoxy-13-[(1-methylpyrazol-4-yl)methyl]-21-oxa-10,13,17-triazatetracyclo[16.6.2.12,6.022,26]heptacosa-1(25),2,4,6(27),22(26),23-hexaene-9,16-dione;formic acid

3,4-dimethoxy-13-[(1-methylpyrazol-4-yl)methyl]-21-oxa-10,13,17-triazatetracyclo[16.6.2.12,6.022,26]heptacosa-1(25),2,4,6(27),22(26),23-hexaene-9,16-dione;formic acid (PubChem CID 155972062) has the molecular formula C31H39N5O7 and a molecular weight of 593.68 g/mol. Its IUPAC name is 3,4-dimethoxy-13-[(1-methylpyrazol-4-yl)methyl]-21-oxa-10,13,17-triazatetracyclo[16.6.2.12,6.022,26]heptacosa-1(25),2,4,6(27),22(26),23-hexaene-9,16-dione;formic acid.

Molecular Properties

Compound Name3,4-dimethoxy-13-[(1-methylpyrazol-4-yl)methyl]-21-oxa-10,13,17-triazatetracyclo[16.6.2.12,6.022,26]heptacosa-1(25),2,4,6(27),22(26),23-hexaene-9,16-dione;formic acid
PubChem CID155972062
Molecular FormulaC31H39N5O7
Molecular Weight593.68 g/mol
Exact Mass593.28
IUPAC Name3,4-dimethoxy-13-[(1-methylpyrazol-4-yl)methyl]-21-oxa-10,13,17-triazatetracyclo[16.6.2.12,6.022,26]heptacosa-1(25),2,4,6(27),22(26),23-hexaene-9,16-dione;formic acid
SMILESCOc1cc2cc(c1OC)-c1ccc3c(c1)C(CCO3)NC(=O)CCN(Cc1cnn(C)c1)CCNC(=O)CC2.O=CO
InChIInChI=1S/C30H37N5O5.CH2O2/c1-34-18-21(17-32-34)19-35-11-8-29(37)33-25-9-13-40-26-6-5-22(16-24(25)26)23-14-20(4-7-28(36)31-10-12-35)15-27(38-2)30(23)39-3;2-1-3/h5-6,14-18,25H,4,7-13,19H2,1-3H3,(H,31,36)(H,33,37);1H,(H,2,3)
InChIKeyLLCIADSESDDDJC-UHFFFAOYSA-N
XLogP2.70
TPSA144.25 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.68
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3,4-dimethoxy-13-[(1-methylpyrazol-4-yl)methyl]-21-oxa-10,13,17-triazatetracyclo[16.6.2.12,6.022,26]heptacosa-1(25),2,4,6(27),22(26),23-hexaene-9,16-dione;formic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-13-[(1-methylpyrazol-4-yl)methyl]-21-oxa-10,13,17-triazatetracyclo[16.6.2.12,6.022,26]heptacosa-1(25),2,4,6(27),22(26),23-hexaene-9,16-dione;formic acid?
The IUPAC name of 3,4-dimethoxy-13-[(1-methylpyrazol-4-yl)methyl]-21-oxa-10,13,17-triazatetracyclo[16.6.2.12,6.022,26]heptacosa-1(25),2,4,6(27),22(26),23-hexaene-9,16-dione;formic acid (CID 155972062) is 3,4-dimethoxy-13-[(1-methylpyrazol-4-yl)methyl]-21-oxa-10,13,17-triazatetracyclo[16.6.2.12,6.022,26]heptacosa-1(25),2,4,6(27),22(26),23-hexaene-9,16-dione;formic acid.
What is the SMILES notation for 3,4-dimethoxy-13-[(1-methylpyrazol-4-yl)methyl]-21-oxa-10,13,17-triazatetracyclo[16.6.2.12,6.022,26]heptacosa-1(25),2,4,6(27),22(26),23-hexaene-9,16-dione;formic acid?
The canonical SMILES for 3,4-dimethoxy-13-[(1-methylpyrazol-4-yl)methyl]-21-oxa-10,13,17-triazatetracyclo[16.6.2.12,6.022,26]heptacosa-1(25),2,4,6(27),22(26),23-hexaene-9,16-dione;formic acid is COc1cc2cc(c1OC)-c1ccc3c(c1)C(CCO3)NC(=O)CCN(Cc1cnn(C)c1)CCNC(=O)CC2.O=CO.
What is the InChIKey of 3,4-dimethoxy-13-[(1-methylpyrazol-4-yl)methyl]-21-oxa-10,13,17-triazatetracyclo[16.6.2.12,6.022,26]heptacosa-1(25),2,4,6(27),22(26),23-hexaene-9,16-dione;formic acid?
The InChIKey is LLCIADSESDDDJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O5.CH2O2/c1-34-18-21(17-32-34)19-35-11-8-29(37)33-25-9-13-40-26-6-5-22(16-24(25)26)23-14-20(4-7-28(36)31-10-12-35)15-27(38-2)30(23)39-3;2-1-3/h5-6,14-18,25H,4,7-13,19H2,1-3H3,(H,31,36)(H,33,37);1H,(H,2,3).
What are the key properties of 3,4-dimethoxy-13-[(1-methylpyrazol-4-yl)methyl]-21-oxa-10,13,17-triazatetracyclo[16.6.2.12,6.022,26]heptacosa-1(25),2,4,6(27),22(26),23-hexaene-9,16-dione;formic acid?
3,4-dimethoxy-13-[(1-methylpyrazol-4-yl)methyl]-21-oxa-10,13,17-triazatetracyclo[16.6.2.12,6.022,26]heptacosa-1(25),2,4,6(27),22(26),23-hexaene-9,16-dione;formic acid has a molecular weight of 593.68 g/mol, XLogP of 2.70, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-13-[(1-methylpyrazol-4-yl)methyl]-21-oxa-10,13,17-triazatetracyclo[16.6.2.12,6.022,26]heptacosa-1(25),2,4,6(27),22(26),23-hexaene-9,16-dione;formic acid is sourced from PubChem (CID 155972062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).