(16R,17S)-4-(2-methoxyacetyl)-17-(2-morpholin-4-yl-2-oxoethyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10-trien-2-one

C26H37N3O6 — CID 86769097

IUPAC(16R,17S)-4-(2-methoxyacetyl)-17-(2-morpholin-4-yl-2-oxoethyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10-trien-2-one
SMILESCOCC(=O)N1CC(=O)N2CC[C@@H](CC(=O)N3CCOCC3)[C@@H](CCCOc3ccccc3C1)C2
InChIInChI=1S/C26H37N3O6/c1-33-19-26(32)29-17-22-5-2-3-7-23(22)35-12-4-6-21-16-28(25(31)18-29)9-8-20(21)15-24(30)27-10-13-34-14-11-27/h2-3,5,7,20-21H,4,6,8-19H2,1H3/t20-,21-/m0/s1
InChIKeyAGVZAGOETGEZPL-SFTDATJTSA-N
MW487.60 g/mol
LogP1.55
Rot. Bonds4

About (16R,17S)-4-(2-methoxyacetyl)-17-(2-morpholin-4-yl-2-oxoethyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10-trien-2-one

(16R,17S)-4-(2-methoxyacetyl)-17-(2-morpholin-4-yl-2-oxoethyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10-trien-2-one (PubChem CID 86769097) has the molecular formula C26H37N3O6 and a molecular weight of 487.60 g/mol. Its IUPAC name is (16R,17S)-4-(2-methoxyacetyl)-17-(2-morpholin-4-yl-2-oxoethyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10-trien-2-one.

Molecular Properties

Compound Name(16R,17S)-4-(2-methoxyacetyl)-17-(2-morpholin-4-yl-2-oxoethyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10-trien-2-one
PubChem CID86769097
Molecular FormulaC26H37N3O6
Molecular Weight487.60 g/mol
Exact Mass487.27
IUPAC Name(16R,17S)-4-(2-methoxyacetyl)-17-(2-morpholin-4-yl-2-oxoethyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10-trien-2-one
SMILESCOCC(=O)N1CC(=O)N2CC[C@@H](CC(=O)N3CCOCC3)[C@@H](CCCOc3ccccc3C1)C2
InChIInChI=1S/C26H37N3O6/c1-33-19-26(32)29-17-22-5-2-3-7-23(22)35-12-4-6-21-16-28(25(31)18-29)9-8-20(21)15-24(30)27-10-13-34-14-11-27/h2-3,5,7,20-21H,4,6,8-19H2,1H3/t20-,21-/m0/s1
InChIKeyAGVZAGOETGEZPL-SFTDATJTSA-N
XLogP1.55
TPSA88.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (16R,17S)-4-(2-methoxyacetyl)-17-(2-morpholin-4-yl-2-oxoethyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10-trien-2-one with MolForge

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Related Compounds

(16R,17S)-4-(2-methoxybenzoyl)-17-(2-morpholin-4-yl-2-oxoethyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10-trien-2-one
CID 100630323
(16R,17S)-17-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-4-(2-methylpropyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10-trien-2-one
CID 86769058
(16R,17S)-17-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-4-(4-methylphenyl)sulfonyl-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10-trien-2-one
CID 86769081
(16R,17S)-17-(2-morpholin-4-yl-2-oxoethyl)-8-piperazin-1-yl-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9-trien-2-one
CID 56776123
(16S,17S)-4-(1-methylpiperidin-4-yl)-17-(2-morpholin-4-yl-2-oxoethyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-2-one
CID 171135812
(16S,17S)-4-(cyclopropylmethyl)-17-(2-morpholin-4-yl-2-oxoethyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-2-one
CID 171135822
4-[2-[(16S,17S)-4-(oxane-4-carbonyl)-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]acetyl]piperazine-1-carbaldehyde
CID 171135718
(14Z,16S,17S)-4-hexanoyl-17-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-2-one
CID 125415795
(16S,17S)-4-(2-ethylbutanoyl)-17-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-2-one
CID 171135801
N-methyl-2-[(16R,17S)-2-oxo-4-propan-2-yl-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10-trien-17-yl]-N-(2-pyridin-2-ylethyl)acetamide
CID 86769105
(14Z,16S,17S)-4-cyclobutyl-17-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-2-one
CID 122165544
2-[(16S,17S)-4-acetyl-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]-N-cyclopropylacetamide
CID 171135647

Frequently Asked Questions

What is the IUPAC name of (16R,17S)-4-(2-methoxyacetyl)-17-(2-morpholin-4-yl-2-oxoethyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10-trien-2-one?
The IUPAC name of (16R,17S)-4-(2-methoxyacetyl)-17-(2-morpholin-4-yl-2-oxoethyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10-trien-2-one (CID 86769097) is (16R,17S)-4-(2-methoxyacetyl)-17-(2-morpholin-4-yl-2-oxoethyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10-trien-2-one.
What is the SMILES notation for (16R,17S)-4-(2-methoxyacetyl)-17-(2-morpholin-4-yl-2-oxoethyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10-trien-2-one?
The canonical SMILES for (16R,17S)-4-(2-methoxyacetyl)-17-(2-morpholin-4-yl-2-oxoethyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10-trien-2-one is COCC(=O)N1CC(=O)N2CC[C@@H](CC(=O)N3CCOCC3)[C@@H](CCCOc3ccccc3C1)C2.
What is the InChIKey of (16R,17S)-4-(2-methoxyacetyl)-17-(2-morpholin-4-yl-2-oxoethyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10-trien-2-one?
The InChIKey is AGVZAGOETGEZPL-SFTDATJTSA-N. The full InChI is InChI=1S/C26H37N3O6/c1-33-19-26(32)29-17-22-5-2-3-7-23(22)35-12-4-6-21-16-28(25(31)18-29)9-8-20(21)15-24(30)27-10-13-34-14-11-27/h2-3,5,7,20-21H,4,6,8-19H2,1H3/t20-,21-/m0/s1.
What are the key properties of (16R,17S)-4-(2-methoxyacetyl)-17-(2-morpholin-4-yl-2-oxoethyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10-trien-2-one?
(16R,17S)-4-(2-methoxyacetyl)-17-(2-morpholin-4-yl-2-oxoethyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10-trien-2-one has a molecular weight of 487.60 g/mol, XLogP of 1.55, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (16R,17S)-4-(2-methoxyacetyl)-17-(2-morpholin-4-yl-2-oxoethyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10-trien-2-one is sourced from PubChem (CID 86769097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).