(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

C27H41N5O4 — CID 56776123

IUPAC(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
SMILESO=C(C[C@@H]1CCN2C[C@@H]1CCCOc1ccc(N3CCNCC3)cc1CNCC2=O)N1CCOCC1
InChIInChI=1S/C27H41N5O4/c33-26(31-11-14-35-15-12-31)17-21-5-8-32-20-22(21)2-1-13-36-25-4-3-24(30-9-6-28-7-10-30)16-23(25)18-29-19-27(32)34/h3-4,16,21-22,28-29H,1-2,5-15,17-20H2/t21-,22-/m0/s1
InChIKeyYMACTZVGLJNEMF-VXKWHMMOSA-N
MW499.66 g/mol
LogP1.07
Rot. Bonds3

About (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

(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 (PubChem CID 56776123) has the molecular formula C27H41N5O4 and a molecular weight of 499.66 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID56776123
Molecular FormulaC27H41N5O4
Molecular Weight499.66 g/mol
Exact Mass499.32
IUPAC Name(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
SMILESO=C(C[C@@H]1CCN2C[C@@H]1CCCOc1ccc(N3CCNCC3)cc1CNCC2=O)N1CCOCC1
InChIInChI=1S/C27H41N5O4/c33-26(31-11-14-35-15-12-31)17-21-5-8-32-20-22(21)2-1-13-36-25-4-3-24(30-9-6-28-7-10-30)16-23(25)18-29-19-27(32)34/h3-4,16,21-22,28-29H,1-2,5-15,17-20H2/t21-,22-/m0/s1
InChIKeyYMACTZVGLJNEMF-VXKWHMMOSA-N
XLogP1.07
TPSA86.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.66
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(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
N-[(2-chlorophenyl)methyl]-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 71692859
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
methyl 2-[(14E,16S,17S)-2-oxo-8-piperazin-1-yl-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9,14-tetraen-17-yl]acetate
CID 71692829
(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
(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
2-[(16R,17S)-8-[2-(dimethylamino)ethyl-methylamino]-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9-trien-17-yl]-N-(pyridin-4-ylmethyl)acetamide
CID 56776141
2-[(16R,17S)-8-[2-(dimethylamino)ethyl-methylamino]-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9-trien-17-yl]-N-methyl-N-(pyridin-3-ylmethyl)acetamide
CID 56776143
1-(3,4-dihydro-2H-chromen-6-yl)piperazine
CID 15485010
2-[(16R,17S)-8-[2-(dimethylamino)ethyl-methylamino]-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9-trien-17-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 95790523
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(C[C@@H]1CCN2C[C@@H]1CCCOc1ccc(N3CCNCC3)cc1CNCC2=O)N1CCOCC1.
What is the InChIKey of (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?
The InChIKey is YMACTZVGLJNEMF-VXKWHMMOSA-N. The full InChI is InChI=1S/C27H41N5O4/c33-26(31-11-14-35-15-12-31)17-21-5-8-32-20-22(21)2-1-13-36-25-4-3-24(30-9-6-28-7-10-30)16-23(25)18-29-19-27(32)34/h3-4,16,21-22,28-29H,1-2,5-15,17-20H2/t21-,22-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 499.66 g/mol, XLogP of 1.07, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 56776123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).