N-(1-methoxypropoxy)-4-[[4-methyl-12-(2-morpholin-4-ylethoxy)-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-16-yl]methyl]benzamide

C32H39N5O7 — CID 137397769

IUPACN-(1-methoxypropoxy)-4-[[4-methyl-12-(2-morpholin-4-ylethoxy)-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-16-yl]methyl]benzamide
SMILESCCC(OC)ONC(=O)c1ccc(Cn2c3c(c4cc(OCCN5CCOCC5)ccc42)CCN2C(=O)N(C)C(=O)C32)cc1
InChIInChI=1S/C32H39N5O7/c1-4-27(41-3)44-33-30(38)22-7-5-21(6-8-22)20-37-26-10-9-23(43-18-15-35-13-16-42-17-14-35)19-25(26)24-11-12-36-29(28(24)37)31(39)34(2)32(36)40/h5-10,19,27,29H,4,11-18,20H2,1-3H3,(H,33,38)
InChIKeyLZGIZCNPGKDPDE-UHFFFAOYSA-N
MW605.69 g/mol
LogP2.94
Rot. Bonds11

About N-(1-methoxypropoxy)-4-[[4-methyl-12-(2-morpholin-4-ylethoxy)-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-16-yl]methyl]benzamide

N-(1-methoxypropoxy)-4-[[4-methyl-12-(2-morpholin-4-ylethoxy)-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-16-yl]methyl]benzamide (PubChem CID 137397769) has the molecular formula C32H39N5O7 and a molecular weight of 605.69 g/mol. Its IUPAC name is N-(1-methoxypropoxy)-4-[[4-methyl-12-(2-morpholin-4-ylethoxy)-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-16-yl]methyl]benzamide.

Molecular Properties

Compound NameN-(1-methoxypropoxy)-4-[[4-methyl-12-(2-morpholin-4-ylethoxy)-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-16-yl]methyl]benzamide
PubChem CID137397769
Molecular FormulaC32H39N5O7
Molecular Weight605.69 g/mol
Exact Mass605.28
IUPAC NameN-(1-methoxypropoxy)-4-[[4-methyl-12-(2-morpholin-4-ylethoxy)-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-16-yl]methyl]benzamide
SMILESCCC(OC)ONC(=O)c1ccc(Cn2c3c(c4cc(OCCN5CCOCC5)ccc42)CCN2C(=O)N(C)C(=O)C32)cc1
InChIInChI=1S/C32H39N5O7/c1-4-27(41-3)44-33-30(38)22-7-5-21(6-8-22)20-37-26-10-9-23(43-18-15-35-13-16-42-17-14-35)19-25(26)24-11-12-36-29(28(24)37)31(39)34(2)32(36)40/h5-10,19,27,29H,4,11-18,20H2,1-3H3,(H,33,38)
InChIKeyLZGIZCNPGKDPDE-UHFFFAOYSA-N
XLogP2.94
TPSA114.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.69
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 N-(1-methoxypropoxy)-4-[[4-methyl-12-(2-morpholin-4-ylethoxy)-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-16-yl]methyl]benzamide?
The IUPAC name of N-(1-methoxypropoxy)-4-[[4-methyl-12-(2-morpholin-4-ylethoxy)-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-16-yl]methyl]benzamide (CID 137397769) is N-(1-methoxypropoxy)-4-[[4-methyl-12-(2-morpholin-4-ylethoxy)-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-16-yl]methyl]benzamide.
What is the SMILES notation for N-(1-methoxypropoxy)-4-[[4-methyl-12-(2-morpholin-4-ylethoxy)-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-16-yl]methyl]benzamide?
The canonical SMILES for N-(1-methoxypropoxy)-4-[[4-methyl-12-(2-morpholin-4-ylethoxy)-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-16-yl]methyl]benzamide is CCC(OC)ONC(=O)c1ccc(Cn2c3c(c4cc(OCCN5CCOCC5)ccc42)CCN2C(=O)N(C)C(=O)C32)cc1.
What is the InChIKey of N-(1-methoxypropoxy)-4-[[4-methyl-12-(2-morpholin-4-ylethoxy)-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-16-yl]methyl]benzamide?
The InChIKey is LZGIZCNPGKDPDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N5O7/c1-4-27(41-3)44-33-30(38)22-7-5-21(6-8-22)20-37-26-10-9-23(43-18-15-35-13-16-42-17-14-35)19-25(26)24-11-12-36-29(28(24)37)31(39)34(2)32(36)40/h5-10,19,27,29H,4,11-18,20H2,1-3H3,(H,33,38).
What are the key properties of N-(1-methoxypropoxy)-4-[[4-methyl-12-(2-morpholin-4-ylethoxy)-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-16-yl]methyl]benzamide?
N-(1-methoxypropoxy)-4-[[4-methyl-12-(2-morpholin-4-ylethoxy)-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-16-yl]methyl]benzamide has a molecular weight of 605.69 g/mol, XLogP of 2.94, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methoxypropoxy)-4-[[4-methyl-12-(2-morpholin-4-ylethoxy)-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-16-yl]methyl]benzamide is sourced from PubChem (CID 137397769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).