N-(2-methoxyethyl)-9,15-dimethyl-11,16-dioxo-7-oxa-10,15-diazatricyclo[15.3.1.12,6]docosa-1(21),2(22),3,5,17,19-hexaene-14-carboxamide

C25H31N3O5 — CID 78166662

IUPACN-(2-methoxyethyl)-9,15-dimethyl-11,16-dioxo-7-oxa-10,15-diazatricyclo[15.3.1.12,6]docosa-1(21),2(22),3,5,17,19-hexaene-14-carboxamide
SMILESCOCCNC(=O)C1CCC(=O)NC(C)COc2cccc(c2)-c2cccc(c2)C(=O)N1C
InChIInChI=1S/C25H31N3O5/c1-17-16-33-21-9-5-7-19(15-21)18-6-4-8-20(14-18)25(31)28(2)22(10-11-23(29)27-17)24(30)26-12-13-32-3/h4-9,14-15,17,22H,10-13,16H2,1-3H3,(H,26,30)(H,27,29)
InChIKeyPKSIDEHFWMGZJC-UHFFFAOYSA-N
MW453.54 g/mol
LogP2.23
Rot. Bonds4

About N-(2-methoxyethyl)-9,15-dimethyl-11,16-dioxo-7-oxa-10,15-diazatricyclo[15.3.1.12,6]docosa-1(21),2(22),3,5,17,19-hexaene-14-carboxamide

N-(2-methoxyethyl)-9,15-dimethyl-11,16-dioxo-7-oxa-10,15-diazatricyclo[15.3.1.12,6]docosa-1(21),2(22),3,5,17,19-hexaene-14-carboxamide (PubChem CID 78166662) has the molecular formula C25H31N3O5 and a molecular weight of 453.54 g/mol. Its IUPAC name is N-(2-methoxyethyl)-9,15-dimethyl-11,16-dioxo-7-oxa-10,15-diazatricyclo[15.3.1.12,6]docosa-1(21),2(22),3,5,17,19-hexaene-14-carboxamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-9,15-dimethyl-11,16-dioxo-7-oxa-10,15-diazatricyclo[15.3.1.12,6]docosa-1(21),2(22),3,5,17,19-hexaene-14-carboxamide
PubChem CID78166662
Molecular FormulaC25H31N3O5
Molecular Weight453.54 g/mol
Exact Mass453.23
IUPAC NameN-(2-methoxyethyl)-9,15-dimethyl-11,16-dioxo-7-oxa-10,15-diazatricyclo[15.3.1.12,6]docosa-1(21),2(22),3,5,17,19-hexaene-14-carboxamide
SMILESCOCCNC(=O)C1CCC(=O)NC(C)COc2cccc(c2)-c2cccc(c2)C(=O)N1C
InChIInChI=1S/C25H31N3O5/c1-17-16-33-21-9-5-7-19(15-21)18-6-4-8-20(14-18)25(31)28(2)22(10-11-23(29)27-17)24(30)26-12-13-32-3/h4-9,14-15,17,22H,10-13,16H2,1-3H3,(H,26,30)(H,27,29)
InChIKeyPKSIDEHFWMGZJC-UHFFFAOYSA-N
XLogP2.23
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-(2-methoxyethyl)-9,15-dimethyl-11,16-dioxo-7-oxa-10,15-diazatricyclo[15.3.1.12,6]docosa-1(21),2(22),3,5,17,19-hexaene-14-carboxamide with MolForge

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Related Compounds

N-[2-(dimethylamino)ethyl]-9,15-dimethyl-11,16-dioxo-7-oxa-10,15-diazatricyclo[15.3.1.12,6]docosa-1(21),2(22),3,5,17,19-hexaene-14-carboxamide
CID 140666819
2-[[(9S,14S)-9,15-dimethyl-11,16-dioxo-7-oxa-10,15-diazatricyclo[15.3.1.12,6]docosa-1(21),2(22),3,5,17,19-hexaene-14-carbonyl]amino]acetic acid
CID 71744487
N-(2-methoxyethyl)-5-oxopyrrolidine-2-carboxamide
CID 110689650
1-(2-hydroxyethyl)-N-(2-methoxyethyl)-5-oxopyrrolidine-2-carboxamide
CID 10585545
(3R,6S)-3-N-(2-methoxyethyl)-6-methyl-1-N-phenylpiperidine-1,3-dicarboxamide
CID 95150630
(3R,6S)-1-N-(3-ethynylphenyl)-3-N-(2-methoxyethyl)-6-methylpiperidine-1,3-dicarboxamide
CID 95733928
N-(2-methoxyethyl)-1-methylsulfonyl-5-oxopyrrolidine-2-carboxamide
CID 110387766
9-[2-(2-fluorophenyl)ethyl]-N-(2-methoxyethyl)-4-nitro-8,11-dioxo-2-oxa-9,12-diazatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaene-13-carboxamide
CID 100996111
(3R,6S)-1-N-(3-cyanophenyl)-3-N-(2-methoxyethyl)-6-methylpiperidine-1,3-dicarboxamide
CID 95290519
(3S,6S)-1-(3,4-difluorobenzoyl)-N-(2-methoxyethyl)-6-methylpiperidine-3-carboxamide
CID 94671496
(4S)-N-(2-methoxyethyl)-2-oxo-3-(pyridin-2-ylmethyl)-1,3-oxazolidine-4-carboxamide
CID 50851159
(3R,6R)-1-(2,3-dimethylbenzoyl)-N-(2-methoxyethyl)-6-methylpiperidine-3-carboxamide
CID 97072416

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-9,15-dimethyl-11,16-dioxo-7-oxa-10,15-diazatricyclo[15.3.1.12,6]docosa-1(21),2(22),3,5,17,19-hexaene-14-carboxamide?
The IUPAC name of N-(2-methoxyethyl)-9,15-dimethyl-11,16-dioxo-7-oxa-10,15-diazatricyclo[15.3.1.12,6]docosa-1(21),2(22),3,5,17,19-hexaene-14-carboxamide (CID 78166662) is N-(2-methoxyethyl)-9,15-dimethyl-11,16-dioxo-7-oxa-10,15-diazatricyclo[15.3.1.12,6]docosa-1(21),2(22),3,5,17,19-hexaene-14-carboxamide.
What is the SMILES notation for N-(2-methoxyethyl)-9,15-dimethyl-11,16-dioxo-7-oxa-10,15-diazatricyclo[15.3.1.12,6]docosa-1(21),2(22),3,5,17,19-hexaene-14-carboxamide?
The canonical SMILES for N-(2-methoxyethyl)-9,15-dimethyl-11,16-dioxo-7-oxa-10,15-diazatricyclo[15.3.1.12,6]docosa-1(21),2(22),3,5,17,19-hexaene-14-carboxamide is COCCNC(=O)C1CCC(=O)NC(C)COc2cccc(c2)-c2cccc(c2)C(=O)N1C.
What is the InChIKey of N-(2-methoxyethyl)-9,15-dimethyl-11,16-dioxo-7-oxa-10,15-diazatricyclo[15.3.1.12,6]docosa-1(21),2(22),3,5,17,19-hexaene-14-carboxamide?
The InChIKey is PKSIDEHFWMGZJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O5/c1-17-16-33-21-9-5-7-19(15-21)18-6-4-8-20(14-18)25(31)28(2)22(10-11-23(29)27-17)24(30)26-12-13-32-3/h4-9,14-15,17,22H,10-13,16H2,1-3H3,(H,26,30)(H,27,29).
What are the key properties of N-(2-methoxyethyl)-9,15-dimethyl-11,16-dioxo-7-oxa-10,15-diazatricyclo[15.3.1.12,6]docosa-1(21),2(22),3,5,17,19-hexaene-14-carboxamide?
N-(2-methoxyethyl)-9,15-dimethyl-11,16-dioxo-7-oxa-10,15-diazatricyclo[15.3.1.12,6]docosa-1(21),2(22),3,5,17,19-hexaene-14-carboxamide has a molecular weight of 453.54 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-9,15-dimethyl-11,16-dioxo-7-oxa-10,15-diazatricyclo[15.3.1.12,6]docosa-1(21),2(22),3,5,17,19-hexaene-14-carboxamide is sourced from PubChem (CID 78166662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).