N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(16R,17S)-8-morpholin-4-yl-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9-trien-17-yl]acetamide

C33H46N4O6 — CID 71692865

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(16R,17S)-8-morpholin-4-yl-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9-trien-17-yl]acetamide
SMILESCOc1ccc(CCNC(=O)C[C@@H]2CCN3C[C@@H]2CCCOc2ccc(N4CCOCC4)cc2CNCC3=O)cc1OC
InChIInChI=1S/C33H46N4O6/c1-40-30-7-5-24(18-31(30)41-2)9-11-35-32(38)20-25-10-12-37-23-26(25)4-3-15-43-29-8-6-28(36-13-16-42-17-14-36)19-27(29)21-34-22-33(37)39/h5-8,18-19,25-26,34H,3-4,9-17,20-23H2,1-2H3,(H,35,38)/t25-,26-/m0/s1
InChIKeyIVPZSYOHJOYWIU-UIOOFZCWSA-N
MW594.75 g/mol
LogP3.02
Rot. Bonds8

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(16R,17S)-8-morpholin-4-yl-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9-trien-17-yl]acetamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(16R,17S)-8-morpholin-4-yl-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9-trien-17-yl]acetamide (PubChem CID 71692865) has the molecular formula C33H46N4O6 and a molecular weight of 594.75 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(16R,17S)-8-morpholin-4-yl-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9-trien-17-yl]acetamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(16R,17S)-8-morpholin-4-yl-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9-trien-17-yl]acetamide
PubChem CID71692865
Molecular FormulaC33H46N4O6
Molecular Weight594.75 g/mol
Exact Mass594.34
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(16R,17S)-8-morpholin-4-yl-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9-trien-17-yl]acetamide
SMILESCOc1ccc(CCNC(=O)C[C@@H]2CCN3C[C@@H]2CCCOc2ccc(N4CCOCC4)cc2CNCC3=O)cc1OC
InChIInChI=1S/C33H46N4O6/c1-40-30-7-5-24(18-31(30)41-2)9-11-35-32(38)20-25-10-12-37-23-26(25)4-3-15-43-29-8-6-28(36-13-16-42-17-14-36)19-27(29)21-34-22-33(37)39/h5-8,18-19,25-26,34H,3-4,9-17,20-23H2,1-2H3,(H,35,38)/t25-,26-/m0/s1
InChIKeyIVPZSYOHJOYWIU-UIOOFZCWSA-N
XLogP3.02
TPSA101.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.75
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(16R,17S)-8-morpholin-4-yl-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9-trien-17-yl]acetamide with MolForge

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Related Compounds

N-(2-methoxyethyl)-2-[(14Z,16S,17S)-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]acetamide
CID 122165596
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-oxocyclohexyl)acetamide
CID 101465774
N'-(3,4-dimethoxyphenyl)-N-[2-(4-morpholin-4-ylphenyl)ethyl]oxamide
CID 16891687
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-morpholin-2-ylacetamide
CID 119675375
(14E,16S,17S)-17-(2-oxo-2-piperazin-1-ylethyl)-8-piperazin-1-yl-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9,14-tetraen-2-one
CID 71692895
2-[(14Z,16S,17S)-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 122165646
2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 21175171
2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 9246100
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 47006373
2-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 110648738
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-pyrrolidin-1-ylbenzamide
CID 110295138
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111214130

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(16R,17S)-8-morpholin-4-yl-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9-trien-17-yl]acetamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(16R,17S)-8-morpholin-4-yl-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9-trien-17-yl]acetamide (CID 71692865) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(16R,17S)-8-morpholin-4-yl-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9-trien-17-yl]acetamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(16R,17S)-8-morpholin-4-yl-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9-trien-17-yl]acetamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(16R,17S)-8-morpholin-4-yl-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9-trien-17-yl]acetamide is COc1ccc(CCNC(=O)C[C@@H]2CCN3C[C@@H]2CCCOc2ccc(N4CCOCC4)cc2CNCC3=O)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(16R,17S)-8-morpholin-4-yl-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9-trien-17-yl]acetamide?
The InChIKey is IVPZSYOHJOYWIU-UIOOFZCWSA-N. The full InChI is InChI=1S/C33H46N4O6/c1-40-30-7-5-24(18-31(30)41-2)9-11-35-32(38)20-25-10-12-37-23-26(25)4-3-15-43-29-8-6-28(36-13-16-42-17-14-36)19-27(29)21-34-22-33(37)39/h5-8,18-19,25-26,34H,3-4,9-17,20-23H2,1-2H3,(H,35,38)/t25-,26-/m0/s1.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(16R,17S)-8-morpholin-4-yl-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9-trien-17-yl]acetamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(16R,17S)-8-morpholin-4-yl-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9-trien-17-yl]acetamide has a molecular weight of 594.75 g/mol, XLogP of 3.02, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(16R,17S)-8-morpholin-4-yl-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9-trien-17-yl]acetamide is sourced from PubChem (CID 71692865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).