4-[[14-methyl-5-(2-morpholin-4-ylethoxy)-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-9-yl]methyl]-N-(oxan-2-yloxy)benzamide

C33H39N5O7 — CID 137376465

IUPAC4-[[14-methyl-5-(2-morpholin-4-ylethoxy)-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-9-yl]methyl]-N-(oxan-2-yloxy)benzamide
SMILESCN1C(=O)C2CN(Cc3c2c2cc(OCCN4CCOCC4)ccc2n3Cc2ccc(C(=O)NOC3CCCCO3)cc2)C1=O
InChIInChI=1S/C33H39N5O7/c1-35-32(40)26-20-37(33(35)41)21-28-30(26)25-18-24(43-17-13-36-11-15-42-16-12-36)9-10-27(25)38(28)19-22-5-7-23(8-6-22)31(39)34-45-29-4-2-3-14-44-29/h5-10,18,26,29H,2-4,11-17,19-21H2,1H3,(H,34,39)
InChIKeyLJDJBBIPRNIYTP-UHFFFAOYSA-N
MW617.70 g/mol
LogP3.08
Rot. Bonds9

About 4-[[14-methyl-5-(2-morpholin-4-ylethoxy)-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-9-yl]methyl]-N-(oxan-2-yloxy)benzamide

4-[[14-methyl-5-(2-morpholin-4-ylethoxy)-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-9-yl]methyl]-N-(oxan-2-yloxy)benzamide (PubChem CID 137376465) has the molecular formula C33H39N5O7 and a molecular weight of 617.70 g/mol. Its IUPAC name is 4-[[14-methyl-5-(2-morpholin-4-ylethoxy)-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-9-yl]methyl]-N-(oxan-2-yloxy)benzamide.

Molecular Properties

Compound Name4-[[14-methyl-5-(2-morpholin-4-ylethoxy)-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-9-yl]methyl]-N-(oxan-2-yloxy)benzamide
PubChem CID137376465
Molecular FormulaC33H39N5O7
Molecular Weight617.70 g/mol
Exact Mass617.28
IUPAC Name4-[[14-methyl-5-(2-morpholin-4-ylethoxy)-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-9-yl]methyl]-N-(oxan-2-yloxy)benzamide
SMILESCN1C(=O)C2CN(Cc3c2c2cc(OCCN4CCOCC4)ccc2n3Cc2ccc(C(=O)NOC3CCCCO3)cc2)C1=O
InChIInChI=1S/C33H39N5O7/c1-35-32(40)26-20-37(33(35)41)21-28-30(26)25-18-24(43-17-13-36-11-15-42-16-12-36)9-10-27(25)38(28)19-22-5-7-23(8-6-22)31(39)34-45-29-4-2-3-14-44-29/h5-10,18,26,29H,2-4,11-17,19-21H2,1H3,(H,34,39)
InChIKeyLJDJBBIPRNIYTP-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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[14-methyl-5-(2-morpholin-4-ylethoxy)-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-9-yl]methyl]-N-(oxan-2-yloxy)benzamide?
The IUPAC name of 4-[[14-methyl-5-(2-morpholin-4-ylethoxy)-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-9-yl]methyl]-N-(oxan-2-yloxy)benzamide (CID 137376465) is 4-[[14-methyl-5-(2-morpholin-4-ylethoxy)-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-9-yl]methyl]-N-(oxan-2-yloxy)benzamide.
What is the SMILES notation for 4-[[14-methyl-5-(2-morpholin-4-ylethoxy)-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-9-yl]methyl]-N-(oxan-2-yloxy)benzamide?
The canonical SMILES for 4-[[14-methyl-5-(2-morpholin-4-ylethoxy)-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-9-yl]methyl]-N-(oxan-2-yloxy)benzamide is CN1C(=O)C2CN(Cc3c2c2cc(OCCN4CCOCC4)ccc2n3Cc2ccc(C(=O)NOC3CCCCO3)cc2)C1=O.
What is the InChIKey of 4-[[14-methyl-5-(2-morpholin-4-ylethoxy)-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-9-yl]methyl]-N-(oxan-2-yloxy)benzamide?
The InChIKey is LJDJBBIPRNIYTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N5O7/c1-35-32(40)26-20-37(33(35)41)21-28-30(26)25-18-24(43-17-13-36-11-15-42-16-12-36)9-10-27(25)38(28)19-22-5-7-23(8-6-22)31(39)34-45-29-4-2-3-14-44-29/h5-10,18,26,29H,2-4,11-17,19-21H2,1H3,(H,34,39).
What are the key properties of 4-[[14-methyl-5-(2-morpholin-4-ylethoxy)-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-9-yl]methyl]-N-(oxan-2-yloxy)benzamide?
4-[[14-methyl-5-(2-morpholin-4-ylethoxy)-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-9-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-[[14-methyl-5-(2-morpholin-4-ylethoxy)-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-9-yl]methyl]-N-(oxan-2-yloxy)benzamide is sourced from PubChem (CID 137376465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).