2-[[(15S,19R)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]oxy]-N-[2-(oxan-4-yl)ethyl]acetamide

C26H35N3O3 — CID 58856117

IUPAC2-[[(15S,19R)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]oxy]-N-[2-(oxan-4-yl)ethyl]acetamide
SMILESO=C(COC1C[C@@H]2CCCN3CCc4c(n1c1ccccc41)[C@@H]23)NCCC1CCOCC1
InChIInChI=1S/C26H35N3O3/c30-23(27-11-7-18-9-14-31-15-10-18)17-32-24-16-19-4-3-12-28-13-8-21-20-5-1-2-6-22(20)29(24)26(21)25(19)28/h1-2,5-6,18-19,24-25H,3-4,7-17H2,(H,27,30)/t19-,24?,25+/m0/s1
InChIKeyPEZDHPXMGCHDOV-SABLBXBCSA-N
MW437.58 g/mol
LogP3.80
Rot. Bonds6

About 2-[[(15S,19R)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]oxy]-N-[2-(oxan-4-yl)ethyl]acetamide

2-[[(15S,19R)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]oxy]-N-[2-(oxan-4-yl)ethyl]acetamide (PubChem CID 58856117) has the molecular formula C26H35N3O3 and a molecular weight of 437.58 g/mol. Its IUPAC name is 2-[[(15S,19R)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]oxy]-N-[2-(oxan-4-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[[(15S,19R)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]oxy]-N-[2-(oxan-4-yl)ethyl]acetamide
PubChem CID58856117
Molecular FormulaC26H35N3O3
Molecular Weight437.58 g/mol
Exact Mass437.27
IUPAC Name2-[[(15S,19R)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]oxy]-N-[2-(oxan-4-yl)ethyl]acetamide
SMILESO=C(COC1C[C@@H]2CCCN3CCc4c(n1c1ccccc41)[C@@H]23)NCCC1CCOCC1
InChIInChI=1S/C26H35N3O3/c30-23(27-11-7-18-9-14-31-15-10-18)17-32-24-16-19-4-3-12-28-13-8-21-20-5-1-2-6-22(20)29(24)26(21)25(19)28/h1-2,5-6,18-19,24-25H,3-4,7-17H2,(H,27,30)/t19-,24?,25+/m0/s1
InChIKeyPEZDHPXMGCHDOV-SABLBXBCSA-N
XLogP3.80
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.58
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[(15S,19R)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]oxy]-N-[2-(oxan-4-yl)ethyl]acetamide with MolForge

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Related Compounds

2-[(17-methyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl)oxy]-N-[2-(oxan-4-yl)ethyl]acetamide
CID 71104451
5-(1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yloxymethyl)-3-methyl-1,2,4-oxadiazole
CID 11710326
(15S,17S)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-ol
CID 91382521
(15R,19S)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-ol
CID 170836008
5-[[(15S,19R)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]oxymethyl]-3-methyl-1,2,4-oxadiazole;N'-hydroxyethanimidamide;methyl 2-[[(15S,19R)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]oxy]acetate
CID 172964546
1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene
CID 13187005
ethyl 2-[(17-methyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl)oxy]acetate
CID 71104452
13-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-ol
CID 162876612
ethyl 1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate
CID 14701580
(1R,12bS)-1-ethyl-12-methyl-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizine
CID 23242606
1-ethyl-12-methyl-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizine
CID 68817099
(15R,19S)-16-methyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene
CID 67736845

Frequently Asked Questions

What is the IUPAC name of 2-[[(15S,19R)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]oxy]-N-[2-(oxan-4-yl)ethyl]acetamide?
The IUPAC name of 2-[[(15S,19R)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]oxy]-N-[2-(oxan-4-yl)ethyl]acetamide (CID 58856117) is 2-[[(15S,19R)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]oxy]-N-[2-(oxan-4-yl)ethyl]acetamide.
What is the SMILES notation for 2-[[(15S,19R)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]oxy]-N-[2-(oxan-4-yl)ethyl]acetamide?
The canonical SMILES for 2-[[(15S,19R)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]oxy]-N-[2-(oxan-4-yl)ethyl]acetamide is O=C(COC1C[C@@H]2CCCN3CCc4c(n1c1ccccc41)[C@@H]23)NCCC1CCOCC1.
What is the InChIKey of 2-[[(15S,19R)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]oxy]-N-[2-(oxan-4-yl)ethyl]acetamide?
The InChIKey is PEZDHPXMGCHDOV-SABLBXBCSA-N. The full InChI is InChI=1S/C26H35N3O3/c30-23(27-11-7-18-9-14-31-15-10-18)17-32-24-16-19-4-3-12-28-13-8-21-20-5-1-2-6-22(20)29(24)26(21)25(19)28/h1-2,5-6,18-19,24-25H,3-4,7-17H2,(H,27,30)/t19-,24?,25+/m0/s1.
What are the key properties of 2-[[(15S,19R)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]oxy]-N-[2-(oxan-4-yl)ethyl]acetamide?
2-[[(15S,19R)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]oxy]-N-[2-(oxan-4-yl)ethyl]acetamide has a molecular weight of 437.58 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(15S,19R)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]oxy]-N-[2-(oxan-4-yl)ethyl]acetamide is sourced from PubChem (CID 58856117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).