4-[[4-methyl-15-(2-morpholin-4-ylethoxy)-3,6-dioxo-4,7,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl]methyl]-N-(oxan-2-yloxy)benzamide

C34H41N5O7 — CID 137397795

IUPAC4-[[4-methyl-15-(2-morpholin-4-ylethoxy)-3,6-dioxo-4,7,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl]methyl]-N-(oxan-2-yloxy)benzamide
SMILESCN1CC(=O)N2CCc3c(c4cc(OCCN5CCOCC5)ccc4n3Cc3ccc(C(=O)NOC4CCCCO4)cc3)C2C1=O
InChIInChI=1S/C34H41N5O7/c1-36-22-29(40)38-12-11-28-31(32(38)34(36)42)26-20-25(44-19-15-37-13-17-43-18-14-37)9-10-27(26)39(28)21-23-5-7-24(8-6-23)33(41)35-46-30-4-2-3-16-45-30/h5-10,20,30,32H,2-4,11-19,21-22H2,1H3,(H,35,41)
InChIKeyYOGJEEBIAWJCJG-UHFFFAOYSA-N
MW631.73 g/mol
LogP2.49
Rot. Bonds9

About 4-[[4-methyl-15-(2-morpholin-4-ylethoxy)-3,6-dioxo-4,7,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl]methyl]-N-(oxan-2-yloxy)benzamide

4-[[4-methyl-15-(2-morpholin-4-ylethoxy)-3,6-dioxo-4,7,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl]methyl]-N-(oxan-2-yloxy)benzamide (PubChem CID 137397795) has the molecular formula C34H41N5O7 and a molecular weight of 631.73 g/mol. Its IUPAC name is 4-[[4-methyl-15-(2-morpholin-4-ylethoxy)-3,6-dioxo-4,7,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl]methyl]-N-(oxan-2-yloxy)benzamide.

Molecular Properties

Compound Name4-[[4-methyl-15-(2-morpholin-4-ylethoxy)-3,6-dioxo-4,7,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl]methyl]-N-(oxan-2-yloxy)benzamide
PubChem CID137397795
Molecular FormulaC34H41N5O7
Molecular Weight631.73 g/mol
Exact Mass631.30
IUPAC Name4-[[4-methyl-15-(2-morpholin-4-ylethoxy)-3,6-dioxo-4,7,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl]methyl]-N-(oxan-2-yloxy)benzamide
SMILESCN1CC(=O)N2CCc3c(c4cc(OCCN5CCOCC5)ccc4n3Cc3ccc(C(=O)NOC4CCCCO4)cc3)C2C1=O
InChIInChI=1S/C34H41N5O7/c1-36-22-29(40)38-12-11-28-31(32(38)34(36)42)26-20-25(44-19-15-37-13-17-43-18-14-37)9-10-27(26)39(28)21-23-5-7-24(8-6-23)33(41)35-46-30-4-2-3-16-45-30/h5-10,20,30,32H,2-4,11-19,21-22H2,1H3,(H,35,41)
InChIKeyYOGJEEBIAWJCJG-UHFFFAOYSA-N
XLogP2.49
TPSA114.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.73
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-methyl-15-(2-morpholin-4-ylethoxy)-3,6-dioxo-4,7,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl]methyl]-N-(oxan-2-yloxy)benzamide?
The IUPAC name of 4-[[4-methyl-15-(2-morpholin-4-ylethoxy)-3,6-dioxo-4,7,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl]methyl]-N-(oxan-2-yloxy)benzamide (CID 137397795) is 4-[[4-methyl-15-(2-morpholin-4-ylethoxy)-3,6-dioxo-4,7,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl]methyl]-N-(oxan-2-yloxy)benzamide.
What is the SMILES notation for 4-[[4-methyl-15-(2-morpholin-4-ylethoxy)-3,6-dioxo-4,7,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl]methyl]-N-(oxan-2-yloxy)benzamide?
The canonical SMILES for 4-[[4-methyl-15-(2-morpholin-4-ylethoxy)-3,6-dioxo-4,7,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl]methyl]-N-(oxan-2-yloxy)benzamide is CN1CC(=O)N2CCc3c(c4cc(OCCN5CCOCC5)ccc4n3Cc3ccc(C(=O)NOC4CCCCO4)cc3)C2C1=O.
What is the InChIKey of 4-[[4-methyl-15-(2-morpholin-4-ylethoxy)-3,6-dioxo-4,7,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl]methyl]-N-(oxan-2-yloxy)benzamide?
The InChIKey is YOGJEEBIAWJCJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N5O7/c1-36-22-29(40)38-12-11-28-31(32(38)34(36)42)26-20-25(44-19-15-37-13-17-43-18-14-37)9-10-27(26)39(28)21-23-5-7-24(8-6-23)33(41)35-46-30-4-2-3-16-45-30/h5-10,20,30,32H,2-4,11-19,21-22H2,1H3,(H,35,41).
What are the key properties of 4-[[4-methyl-15-(2-morpholin-4-ylethoxy)-3,6-dioxo-4,7,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl]methyl]-N-(oxan-2-yloxy)benzamide?
4-[[4-methyl-15-(2-morpholin-4-ylethoxy)-3,6-dioxo-4,7,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl]methyl]-N-(oxan-2-yloxy)benzamide has a molecular weight of 631.73 g/mol, XLogP of 2.49, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-methyl-15-(2-morpholin-4-ylethoxy)-3,6-dioxo-4,7,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl]methyl]-N-(oxan-2-yloxy)benzamide is sourced from PubChem (CID 137397795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).