N-[3-[(12R,13S,17R)-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaen-12-yl]phenyl]-4-nitrobenzamide

C29H23N3O3 — CID 51423269

IUPACN-[3-[(12R,13S,17R)-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaen-12-yl]phenyl]-4-nitrobenzamide
SMILESO=C(Nc1cccc([C@@H]2Nc3ccc4ccccc4c3[C@@H]3C=CC[C@@H]32)c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C29H23N3O3/c33-29(19-11-14-22(15-12-19)32(34)35)30-21-7-3-6-20(17-21)28-25-10-4-9-24(25)27-23-8-2-1-5-18(23)13-16-26(27)31-28/h1-9,11-17,24-25,28,31H,10H2,(H,30,33)/t24-,25+,28+/m1/s1
InChIKeyJFGOGUHCUWAEIJ-QQNWGBJXSA-N
MW461.52 g/mol
LogP6.83
Rot. Bonds4

About N-[3-[(12R,13S,17R)-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaen-12-yl]phenyl]-4-nitrobenzamide

N-[3-[(12R,13S,17R)-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaen-12-yl]phenyl]-4-nitrobenzamide (PubChem CID 51423269) has the molecular formula C29H23N3O3 and a molecular weight of 461.52 g/mol. Its IUPAC name is N-[3-[(12R,13S,17R)-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaen-12-yl]phenyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[3-[(12R,13S,17R)-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaen-12-yl]phenyl]-4-nitrobenzamide
PubChem CID51423269
Molecular FormulaC29H23N3O3
Molecular Weight461.52 g/mol
Exact Mass461.17
IUPAC NameN-[3-[(12R,13S,17R)-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaen-12-yl]phenyl]-4-nitrobenzamide
SMILESO=C(Nc1cccc([C@@H]2Nc3ccc4ccccc4c3[C@@H]3C=CC[C@@H]32)c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C29H23N3O3/c33-29(19-11-14-22(15-12-19)32(34)35)30-21-7-3-6-20(17-21)28-25-10-4-9-24(25)27-23-8-2-1-5-18(23)13-16-26(27)31-28/h1-9,11-17,24-25,28,31H,10H2,(H,30,33)/t24-,25+,28+/m1/s1
InChIKeyJFGOGUHCUWAEIJ-QQNWGBJXSA-N
XLogP6.83
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.52
LogP ≤ 56.83
H-Bond Donors ≤ 52
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

N-[3-[(12R,13R,17R)-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaen-12-yl]phenyl]-4-nitrobenzamide
CID 40618056
N-[3-(11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaen-12-yl)phenyl]-4-fluorobenzamide
CID 23740938
(3aR,4S,9bR)-4-(4-chlorophenyl)-N-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
CID 30050150
N-[(3aS,4R,9bR)-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]acetamide
CID 40521538
(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
1-[(3aS,4S,9bR)-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone
CID 740603
4-tert-butyl-N-[4-(2-methoxynaphthalen-1-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]benzamide
CID 17242472
N-[4-(3-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]benzamide
CID 17238674
(3aS,4S,9bS)-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 6941624
1-[4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone
CID 2865967
methyl (3aS,4R,9bS)-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 6958972
methyl (3aR,4S,9bR)-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 99734688

Frequently Asked Questions

What is the IUPAC name of N-[3-[(12R,13S,17R)-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaen-12-yl]phenyl]-4-nitrobenzamide?
The IUPAC name of N-[3-[(12R,13S,17R)-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaen-12-yl]phenyl]-4-nitrobenzamide (CID 51423269) is N-[3-[(12R,13S,17R)-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaen-12-yl]phenyl]-4-nitrobenzamide.
What is the SMILES notation for N-[3-[(12R,13S,17R)-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaen-12-yl]phenyl]-4-nitrobenzamide?
The canonical SMILES for N-[3-[(12R,13S,17R)-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaen-12-yl]phenyl]-4-nitrobenzamide is O=C(Nc1cccc([C@@H]2Nc3ccc4ccccc4c3[C@@H]3C=CC[C@@H]32)c1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[3-[(12R,13S,17R)-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaen-12-yl]phenyl]-4-nitrobenzamide?
The InChIKey is JFGOGUHCUWAEIJ-QQNWGBJXSA-N. The full InChI is InChI=1S/C29H23N3O3/c33-29(19-11-14-22(15-12-19)32(34)35)30-21-7-3-6-20(17-21)28-25-10-4-9-24(25)27-23-8-2-1-5-18(23)13-16-26(27)31-28/h1-9,11-17,24-25,28,31H,10H2,(H,30,33)/t24-,25+,28+/m1/s1.
What are the key properties of N-[3-[(12R,13S,17R)-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaen-12-yl]phenyl]-4-nitrobenzamide?
N-[3-[(12R,13S,17R)-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaen-12-yl]phenyl]-4-nitrobenzamide has a molecular weight of 461.52 g/mol, XLogP of 6.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(12R,13S,17R)-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaen-12-yl]phenyl]-4-nitrobenzamide is sourced from PubChem (CID 51423269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).