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

C27H37N3O3 — CID 71104451

IUPAC2-[(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
SMILESCC1(OCC(=O)NCCC2CCOCC2)CC2CCCN3CCc4c(n1c1ccccc41)C23
InChIInChI=1S/C27H37N3O3/c1-27(33-18-24(31)28-12-8-19-10-15-32-16-11-19)17-20-5-4-13-29-14-9-22-21-6-2-3-7-23(21)30(27)26(22)25(20)29/h2-3,6-7,19-20,25H,4-5,8-18H2,1H3,(H,28,31)
InChIKeyHUCALFOJYKUWIF-UHFFFAOYSA-N
MW451.61 g/mol
LogP3.98
Rot. Bonds6

About 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

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 (PubChem CID 71104451) has the molecular formula C27H37N3O3 and a molecular weight of 451.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID71104451
Molecular FormulaC27H37N3O3
Molecular Weight451.61 g/mol
Exact Mass451.28
IUPAC Name2-[(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
SMILESCC1(OCC(=O)NCCC2CCOCC2)CC2CCCN3CCc4c(n1c1ccccc41)C23
InChIInChI=1S/C27H37N3O3/c1-27(33-18-24(31)28-12-8-19-10-15-32-16-11-19)17-20-5-4-13-29-14-9-22-21-6-2-3-7-23(21)30(27)26(22)25(20)29/h2-3,6-7,19-20,25H,4-5,8-18H2,1H3,(H,28,31)
InChIKeyHUCALFOJYKUWIF-UHFFFAOYSA-N
XLogP3.98
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.61
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(OCC(=O)NCCC2CCOCC2)CC2CCCN3CCc4c(n1c1ccccc41)C23.
What is the InChIKey of 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?
The InChIKey is HUCALFOJYKUWIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O3/c1-27(33-18-24(31)28-12-8-19-10-15-32-16-11-19)17-20-5-4-13-29-14-9-22-21-6-2-3-7-23(21)30(27)26(22)25(20)29/h2-3,6-7,19-20,25H,4-5,8-18H2,1H3,(H,28,31).
What are the key properties of 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?
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 has a molecular weight of 451.61 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71104451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).