4-[[4-methyl-14-(2-morpholin-4-ylethoxy)-3,5-dioxo-4,6,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]methyl]-N-(oxan-2-yloxy)benzamide

C33H39N5O7 — CID 137397961

IUPAC4-[[4-methyl-14-(2-morpholin-4-ylethoxy)-3,5-dioxo-4,6,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]methyl]-N-(oxan-2-yloxy)benzamide
SMILESCN1C(=O)C2c3c(n(Cc4ccc(C(=O)NOC5CCCCO5)cc4)c4ccc(OCCN5CCOCC5)cc34)CCN2C1=O
InChIInChI=1S/C33H39N5O7/c1-35-32(40)30-29-25-20-24(43-19-15-36-13-17-42-18-14-36)9-10-26(25)38(27(29)11-12-37(30)33(35)41)21-22-5-7-23(8-6-22)31(39)34-45-28-4-2-3-16-44-28/h5-10,20,28,30H,2-4,11-19,21H2,1H3,(H,34,39)
InChIKeyLOTMFWPVHDZGKB-UHFFFAOYSA-N
MW617.70 g/mol
LogP3.08
Rot. Bonds9

About 4-[[4-methyl-14-(2-morpholin-4-ylethoxy)-3,5-dioxo-4,6,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]methyl]-N-(oxan-2-yloxy)benzamide

4-[[4-methyl-14-(2-morpholin-4-ylethoxy)-3,5-dioxo-4,6,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]methyl]-N-(oxan-2-yloxy)benzamide (PubChem CID 137397961) has the molecular formula C33H39N5O7 and a molecular weight of 617.70 g/mol. Its IUPAC name is 4-[[4-methyl-14-(2-morpholin-4-ylethoxy)-3,5-dioxo-4,6,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]methyl]-N-(oxan-2-yloxy)benzamide.

Molecular Properties

Compound Name4-[[4-methyl-14-(2-morpholin-4-ylethoxy)-3,5-dioxo-4,6,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]methyl]-N-(oxan-2-yloxy)benzamide
PubChem CID137397961
Molecular FormulaC33H39N5O7
Molecular Weight617.70 g/mol
Exact Mass617.28
IUPAC Name4-[[4-methyl-14-(2-morpholin-4-ylethoxy)-3,5-dioxo-4,6,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]methyl]-N-(oxan-2-yloxy)benzamide
SMILESCN1C(=O)C2c3c(n(Cc4ccc(C(=O)NOC5CCCCO5)cc4)c4ccc(OCCN5CCOCC5)cc34)CCN2C1=O
InChIInChI=1S/C33H39N5O7/c1-35-32(40)30-29-25-20-24(43-19-15-36-13-17-42-18-14-36)9-10-26(25)38(27(29)11-12-37(30)33(35)41)21-22-5-7-23(8-6-22)31(39)34-45-28-4-2-3-16-44-28/h5-10,20,28,30H,2-4,11-19,21H2,1H3,(H,34,39)
InChIKeyLOTMFWPVHDZGKB-UHFFFAOYSA-N
XLogP3.08
TPSA114.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.70
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', '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-14-(2-morpholin-4-ylethoxy)-3,5-dioxo-4,6,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]methyl]-N-(oxan-2-yloxy)benzamide?
The IUPAC name of 4-[[4-methyl-14-(2-morpholin-4-ylethoxy)-3,5-dioxo-4,6,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]methyl]-N-(oxan-2-yloxy)benzamide (CID 137397961) is 4-[[4-methyl-14-(2-morpholin-4-ylethoxy)-3,5-dioxo-4,6,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]methyl]-N-(oxan-2-yloxy)benzamide.
What is the SMILES notation for 4-[[4-methyl-14-(2-morpholin-4-ylethoxy)-3,5-dioxo-4,6,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]methyl]-N-(oxan-2-yloxy)benzamide?
The canonical SMILES for 4-[[4-methyl-14-(2-morpholin-4-ylethoxy)-3,5-dioxo-4,6,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]methyl]-N-(oxan-2-yloxy)benzamide is CN1C(=O)C2c3c(n(Cc4ccc(C(=O)NOC5CCCCO5)cc4)c4ccc(OCCN5CCOCC5)cc34)CCN2C1=O.
What is the InChIKey of 4-[[4-methyl-14-(2-morpholin-4-ylethoxy)-3,5-dioxo-4,6,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]methyl]-N-(oxan-2-yloxy)benzamide?
The InChIKey is LOTMFWPVHDZGKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N5O7/c1-35-32(40)30-29-25-20-24(43-19-15-36-13-17-42-18-14-36)9-10-26(25)38(27(29)11-12-37(30)33(35)41)21-22-5-7-23(8-6-22)31(39)34-45-28-4-2-3-16-44-28/h5-10,20,28,30H,2-4,11-19,21H2,1H3,(H,34,39).
What are the key properties of 4-[[4-methyl-14-(2-morpholin-4-ylethoxy)-3,5-dioxo-4,6,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]methyl]-N-(oxan-2-yloxy)benzamide?
4-[[4-methyl-14-(2-morpholin-4-ylethoxy)-3,5-dioxo-4,6,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]methyl]-N-(oxan-2-yloxy)benzamide has a molecular weight of 617.70 g/mol, XLogP of 3.08, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-methyl-14-(2-morpholin-4-ylethoxy)-3,5-dioxo-4,6,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]methyl]-N-(oxan-2-yloxy)benzamide is sourced from PubChem (CID 137397961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).