(11S,15R,16R)-16-(4-methoxy-3-nitrophenyl)-17-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12-hexaene

C23H20N2O3 — CID 1131352

IUPAC(11S,15R,16R)-16-(4-methoxy-3-nitrophenyl)-17-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12-hexaene
SMILESCOc1ccc([C@@H]2Nc3c(ccc4ccccc34)[C@H]3C=CC[C@H]32)cc1[N+](=O)[O-]
InChIInChI=1S/C23H20N2O3/c1-28-21-12-10-15(13-20(21)25(26)27)22-18-8-4-7-17(18)19-11-9-14-5-2-3-6-16(14)23(19)24-22/h2-7,9-13,17-18,22,24H,8H2,1H3/t17-,18+,22-/m0/s1
InChIKeyWJQVSZYSFCCRJB-SVMVAKDDSA-N
MW372.42 g/mol
LogP5.58
Rot. Bonds3

About (11S,15R,16R)-16-(4-methoxy-3-nitrophenyl)-17-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12-hexaene

(11S,15R,16R)-16-(4-methoxy-3-nitrophenyl)-17-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12-hexaene (PubChem CID 1131352) has the molecular formula C23H20N2O3 and a molecular weight of 372.42 g/mol. Its IUPAC name is (11S,15R,16R)-16-(4-methoxy-3-nitrophenyl)-17-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12-hexaene.

Molecular Properties

Compound Name(11S,15R,16R)-16-(4-methoxy-3-nitrophenyl)-17-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12-hexaene
PubChem CID1131352
Molecular FormulaC23H20N2O3
Molecular Weight372.42 g/mol
Exact Mass372.15
IUPAC Name(11S,15R,16R)-16-(4-methoxy-3-nitrophenyl)-17-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12-hexaene
SMILESCOc1ccc([C@@H]2Nc3c(ccc4ccccc34)[C@H]3C=CC[C@H]32)cc1[N+](=O)[O-]
InChIInChI=1S/C23H20N2O3/c1-28-21-12-10-15(13-20(21)25(26)27)22-18-8-4-7-17(18)19-11-9-14-5-2-3-6-16(14)23(19)24-22/h2-7,9-13,17-18,22,24H,8H2,1H3/t17-,18+,22-/m0/s1
InChIKeyWJQVSZYSFCCRJB-SVMVAKDDSA-N
XLogP5.58
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.42
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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

(3aR,4S,9bR)-4-(4-methoxy-3-nitrophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7433687
(3aR,4R,9bR)-6-fluoro-4-(4-methoxy-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7187952
(3aR,4S,9bS)-6-fluoro-4-(4-methoxy-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 6541805
(11R,15S,16R)-16-(3-nitrophenyl)-17-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12-hexaene
CID 124677871
6-methoxy-4-(4-methoxy-3-nitrophenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 4143591
2-methoxy-5-(6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenol
CID 17237745
6-methoxy-4-naphthalen-1-yl-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17239203
6-methoxy-4-(2-methoxynaphthalen-1-yl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17242341
(3aS,4S,9bR)-8-chloro-4-(4-methoxy-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 1131322
(3aS,4S,9bS)-8-fluoro-4-(4-methoxy-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 6924539
(3aR,4R,9bR)-9-chloro-4-(4-methoxy-3-nitrophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7437972
(3aR,4S,9bS)-4-naphthalen-1-yl-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 11899082

Frequently Asked Questions

What is the IUPAC name of (11S,15R,16R)-16-(4-methoxy-3-nitrophenyl)-17-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12-hexaene?
The IUPAC name of (11S,15R,16R)-16-(4-methoxy-3-nitrophenyl)-17-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12-hexaene (CID 1131352) is (11S,15R,16R)-16-(4-methoxy-3-nitrophenyl)-17-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12-hexaene.
What is the SMILES notation for (11S,15R,16R)-16-(4-methoxy-3-nitrophenyl)-17-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12-hexaene?
The canonical SMILES for (11S,15R,16R)-16-(4-methoxy-3-nitrophenyl)-17-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12-hexaene is COc1ccc([C@@H]2Nc3c(ccc4ccccc34)[C@H]3C=CC[C@H]32)cc1[N+](=O)[O-].
What is the InChIKey of (11S,15R,16R)-16-(4-methoxy-3-nitrophenyl)-17-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12-hexaene?
The InChIKey is WJQVSZYSFCCRJB-SVMVAKDDSA-N. The full InChI is InChI=1S/C23H20N2O3/c1-28-21-12-10-15(13-20(21)25(26)27)22-18-8-4-7-17(18)19-11-9-14-5-2-3-6-16(14)23(19)24-22/h2-7,9-13,17-18,22,24H,8H2,1H3/t17-,18+,22-/m0/s1.
What are the key properties of (11S,15R,16R)-16-(4-methoxy-3-nitrophenyl)-17-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12-hexaene?
(11S,15R,16R)-16-(4-methoxy-3-nitrophenyl)-17-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12-hexaene has a molecular weight of 372.42 g/mol, XLogP of 5.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11S,15R,16R)-16-(4-methoxy-3-nitrophenyl)-17-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12-hexaene is sourced from PubChem (CID 1131352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).