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

C26H26N4O4 — CID 3337652

IUPAC6-cyclohexyl-2-(4-nitrophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
SMILESO=C1C2Cc3c([nH]c4ccccc34)C(c3ccc([N+](=O)[O-])cc3)N2C(=O)CN1C1CCCCC1
InChIInChI=1S/C26H26N4O4/c31-23-15-28(17-6-2-1-3-7-17)26(32)22-14-20-19-8-4-5-9-21(19)27-24(20)25(29(22)23)16-10-12-18(13-11-16)30(33)34/h4-5,8-13,17,22,25,27H,1-3,6-7,14-15H2
InChIKeySCVTZUZOYRKTOU-UHFFFAOYSA-N
MW458.52 g/mol
LogP4.09
Rot. Bonds3

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

6-cyclohexyl-2-(4-nitrophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (PubChem CID 3337652) has the molecular formula C26H26N4O4 and a molecular weight of 458.52 g/mol. Its IUPAC name is 6-cyclohexyl-2-(4-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 Name6-cyclohexyl-2-(4-nitrophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
PubChem CID3337652
Molecular FormulaC26H26N4O4
Molecular Weight458.52 g/mol
Exact Mass458.20
IUPAC Name6-cyclohexyl-2-(4-nitrophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
SMILESO=C1C2Cc3c([nH]c4ccccc34)C(c3ccc([N+](=O)[O-])cc3)N2C(=O)CN1C1CCCCC1
InChIInChI=1S/C26H26N4O4/c31-23-15-28(17-6-2-1-3-7-17)26(32)22-14-20-19-8-4-5-9-21(19)27-24(20)25(29(22)23)16-10-12-18(13-11-16)30(33)34/h4-5,8-13,17,22,25,27H,1-3,6-7,14-15H2
InChIKeySCVTZUZOYRKTOU-UHFFFAOYSA-N
XLogP4.09
TPSA99.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(2S,8R)-6-cyclohexyl-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 26879240
6-cyclopropyl-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 3830368
2-(3-chlorophenyl)-6-cyclopentyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 3537420
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
6-cycloheptyl-2-(3-methoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 3803520
(2S)-6-(4-methylcyclohexyl)-2-(4-methylphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 25117855
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
(2S,8R)-6-(2,2-dimethoxyethyl)-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 6576600
(2S,8R)-6-(1-benzylpiperidin-4-yl)-2-(4-chlorophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 170987822
(2S,8S)-6-(1-benzylpiperidin-4-yl)-2-(4-chlorophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 171663396
6-cyclopropyl-2-(2-methylphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 3566838
(2R,8R)-6-(1-benzylpiperidin-4-yl)-2-(4-bromophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 169491186

Frequently Asked Questions

What is the IUPAC name of 6-cyclohexyl-2-(4-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 6-cyclohexyl-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 3337652) is 6-cyclohexyl-2-(4-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 6-cyclohexyl-2-(4-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 6-cyclohexyl-2-(4-nitrophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione is O=C1C2Cc3c([nH]c4ccccc34)C(c3ccc([N+](=O)[O-])cc3)N2C(=O)CN1C1CCCCC1.
What is the InChIKey of 6-cyclohexyl-2-(4-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 SCVTZUZOYRKTOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O4/c31-23-15-28(17-6-2-1-3-7-17)26(32)22-14-20-19-8-4-5-9-21(19)27-24(20)25(29(22)23)16-10-12-18(13-11-16)30(33)34/h4-5,8-13,17,22,25,27H,1-3,6-7,14-15H2.
What are the key properties of 6-cyclohexyl-2-(4-nitrophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
6-cyclohexyl-2-(4-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 458.52 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclohexyl-2-(4-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 3337652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).