(2S,8R)-6-(2-morpholin-4-ylethyl)-2-(3-nitrophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

C26H27N5O5 — CID 41034319

IUPAC(2S,8R)-6-(2-morpholin-4-ylethyl)-2-(3-nitrophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
SMILESO=C1[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3cccc([N+](=O)[O-])c3)N2C(=O)CN1CCN1CCOCC1
InChIInChI=1S/C26H27N5O5/c32-23-16-29(9-8-28-10-12-36-13-11-28)26(33)22-15-20-19-6-1-2-7-21(19)27-24(20)25(30(22)23)17-4-3-5-18(14-17)31(34)35/h1-7,14,22,25,27H,8-13,15-16H2/t22-,25+/m1/s1
InChIKeyGSTDEDRWMOUOQO-RDGATRHJSA-N
MW489.53 g/mol
LogP2.09
Rot. Bonds5

About (2S,8R)-6-(2-morpholin-4-ylethyl)-2-(3-nitrophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

(2S,8R)-6-(2-morpholin-4-ylethyl)-2-(3-nitrophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (PubChem CID 41034319) has the molecular formula C26H27N5O5 and a molecular weight of 489.53 g/mol. Its IUPAC name is (2S,8R)-6-(2-morpholin-4-ylethyl)-2-(3-nitrophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione.

Molecular Properties

Compound Name(2S,8R)-6-(2-morpholin-4-ylethyl)-2-(3-nitrophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
PubChem CID41034319
Molecular FormulaC26H27N5O5
Molecular Weight489.53 g/mol
Exact Mass489.20
IUPAC Name(2S,8R)-6-(2-morpholin-4-ylethyl)-2-(3-nitrophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
SMILESO=C1[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3cccc([N+](=O)[O-])c3)N2C(=O)CN1CCN1CCOCC1
InChIInChI=1S/C26H27N5O5/c32-23-16-29(9-8-28-10-12-36-13-11-28)26(33)22-15-20-19-6-1-2-7-21(19)27-24(20)25(30(22)23)17-4-3-5-18(14-17)31(34)35/h1-7,14,22,25,27H,8-13,15-16H2/t22-,25+/m1/s1
InChIKeyGSTDEDRWMOUOQO-RDGATRHJSA-N
XLogP2.09
TPSA112.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.53
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(3-nitrophenyl)-6-propyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 3772562
2-[3-[hydroxy(oxido)amino]phenyl]-6-(2-morpholin-4-ylethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 163169543
(8R)-6-[(4-fluorophenyl)methyl]-2-(3-nitrophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 44667790
(2S,8R)-6-[3-(diethylamino)propyl]-2-(3-nitrophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 6575606
(2R,8R)-6-[3-(dibutylamino)propyl]-2-(3-nitrophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 98408037
(8S)-2-[3-[hydroxy(oxido)amino]phenyl]-6-(3-morpholin-4-ylpropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 163127920
(8R)-6-[3-(dibutylamino)propyl]-2-(3-nitrophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 44667919
(8R)-2-(3,4-dimethoxyphenyl)-6-(2-morpholin-4-ylethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 155901708
6-(2-hydroxy-2-phenylethyl)-2-(3-nitrophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 3367577
6-(1-benzylpiperidin-4-yl)-2-(3-nitrophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 3550832
2-(2-methoxyphenyl)-6-(2-morpholin-4-ylethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 3667556
6-butyl-2-(4-nitrophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 22619856

Frequently Asked Questions

What is the IUPAC name of (2S,8R)-6-(2-morpholin-4-ylethyl)-2-(3-nitrophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
The IUPAC name of (2S,8R)-6-(2-morpholin-4-ylethyl)-2-(3-nitrophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (CID 41034319) is (2S,8R)-6-(2-morpholin-4-ylethyl)-2-(3-nitrophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione.
What is the SMILES notation for (2S,8R)-6-(2-morpholin-4-ylethyl)-2-(3-nitrophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
The canonical SMILES for (2S,8R)-6-(2-morpholin-4-ylethyl)-2-(3-nitrophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione is O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3cccc([N+](=O)[O-])c3)N2C(=O)CN1CCN1CCOCC1.
What is the InChIKey of (2S,8R)-6-(2-morpholin-4-ylethyl)-2-(3-nitrophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
The InChIKey is GSTDEDRWMOUOQO-RDGATRHJSA-N. The full InChI is InChI=1S/C26H27N5O5/c32-23-16-29(9-8-28-10-12-36-13-11-28)26(33)22-15-20-19-6-1-2-7-21(19)27-24(20)25(30(22)23)17-4-3-5-18(14-17)31(34)35/h1-7,14,22,25,27H,8-13,15-16H2/t22-,25+/m1/s1.
What are the key properties of (2S,8R)-6-(2-morpholin-4-ylethyl)-2-(3-nitrophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
(2S,8R)-6-(2-morpholin-4-ylethyl)-2-(3-nitrophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione has a molecular weight of 489.53 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,8R)-6-(2-morpholin-4-ylethyl)-2-(3-nitrophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione is sourced from PubChem (CID 41034319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).