(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

C27H40N6O3 — CID 71692895

IUPAC(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
SMILESO=C(C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccc(N3CCNCC3)cc1CNCC2=O)N1CCNCC1
InChIInChI=1S/C27H40N6O3/c34-26(32-13-8-29-9-14-32)17-21-5-10-33-20-22(21)2-1-15-36-25-4-3-24(31-11-6-28-7-12-31)16-23(25)18-30-19-27(33)35/h1-4,16,21-22,28-30H,5-15,17-20H2/b2-1-/t21-,22-/m0/s1
InChIKeyKXHTZIMCDWVMCL-AUSJAXNVSA-N
MW496.66 g/mol
LogP0.42
Rot. Bonds3

About (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

(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 (PubChem CID 71692895) has the molecular formula C27H40N6O3 and a molecular weight of 496.66 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID71692895
Molecular FormulaC27H40N6O3
Molecular Weight496.66 g/mol
Exact Mass496.32
IUPAC Name(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
SMILESO=C(C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccc(N3CCNCC3)cc1CNCC2=O)N1CCNCC1
InChIInChI=1S/C27H40N6O3/c34-26(32-13-8-29-9-14-32)17-21-5-10-33-20-22(21)2-1-15-36-25-4-3-24(31-11-6-28-7-12-31)16-23(25)18-30-19-27(33)35/h1-4,16,21-22,28-30H,5-15,17-20H2/b2-1-/t21-,22-/m0/s1
InChIKeyKXHTZIMCDWVMCL-AUSJAXNVSA-N
XLogP0.42
TPSA89.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.66
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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)-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
3-[[2-[(14E,16S,17S)-8-bromo-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9,14-tetraen-17-yl]acetyl]-methylamino]propanoic acid
CID 86768976
(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
N-(2-methoxyethyl)-2-[(14Z,16S,17S)-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]acetamide
CID 122165596
(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
(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
2-[(14Z,16S,17S)-8-[2-(dimethylamino)ethyl-methylamino]-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9,14-tetraen-17-yl]-N-(2-morpholin-4-ylethyl)acetamide
CID 56776138
(14Z,16S,17S)-17-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-4-propan-2-yl-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-2-one
CID 122165557
(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
(14Z,16S,17S)-17-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-4-propyl-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-2-one
CID 122165550
(14Z,16S,17S)-4-[(4-fluorophenyl)methyl]-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 122165546

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccc(N3CCNCC3)cc1CNCC2=O)N1CCNCC1.
What is the InChIKey of (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?
The InChIKey is KXHTZIMCDWVMCL-AUSJAXNVSA-N. The full InChI is InChI=1S/C27H40N6O3/c34-26(32-13-8-29-9-14-32)17-21-5-10-33-20-22(21)2-1-15-36-25-4-3-24(31-11-6-28-7-12-31)16-23(25)18-30-19-27(33)35/h1-4,16,21-22,28-30H,5-15,17-20H2/b2-1-/t21-,22-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 496.66 g/mol, XLogP of 0.42, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 71692895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).