(2S,6S,9R,10R,14R)-9-(4-nitrophenyl)-8-azahexacyclo[13.7.1.02,6.08,23.010,14.016,21]tricosa-1(22),3,12,15(23),16,18,20-heptaene

C28H24N2O2 — CID 11889118

IUPAC(2S,6S,9R,10R,14R)-9-(4-nitrophenyl)-8-azahexacyclo[13.7.1.02,6.08,23.010,14.016,21]tricosa-1(22),3,12,15(23),16,18,20-heptaene
SMILESO=[N+]([O-])c1ccc([C@H]2[C@@H]3CC=C[C@H]3c3c4c(cc5ccccc35)[C@H]3C=CC[C@@H]3CN42)cc1
InChIInChI=1S/C28H24N2O2/c31-30(32)20-13-11-17(12-14-20)27-24-10-4-9-23(24)26-22-7-2-1-5-18(22)15-25-21-8-3-6-19(21)16-29(27)28(25)26/h1-5,7-9,11-15,19,21,23-24,27H,6,10,16H2/t19-,21+,23-,24-,27+/m1/s1
InChIKeySFQKUKBSPUOLCV-IRWGICDTSA-N
MW420.51 g/mol
LogP6.64
Rot. Bonds2

About (2S,6S,9R,10R,14R)-9-(4-nitrophenyl)-8-azahexacyclo[13.7.1.02,6.08,23.010,14.016,21]tricosa-1(22),3,12,15(23),16,18,20-heptaene

(2S,6S,9R,10R,14R)-9-(4-nitrophenyl)-8-azahexacyclo[13.7.1.02,6.08,23.010,14.016,21]tricosa-1(22),3,12,15(23),16,18,20-heptaene (PubChem CID 11889118) has the molecular formula C28H24N2O2 and a molecular weight of 420.51 g/mol. Its IUPAC name is (2S,6S,9R,10R,14R)-9-(4-nitrophenyl)-8-azahexacyclo[13.7.1.02,6.08,23.010,14.016,21]tricosa-1(22),3,12,15(23),16,18,20-heptaene.

Molecular Properties

Compound Name(2S,6S,9R,10R,14R)-9-(4-nitrophenyl)-8-azahexacyclo[13.7.1.02,6.08,23.010,14.016,21]tricosa-1(22),3,12,15(23),16,18,20-heptaene
PubChem CID11889118
Molecular FormulaC28H24N2O2
Molecular Weight420.51 g/mol
Exact Mass420.18
IUPAC Name(2S,6S,9R,10R,14R)-9-(4-nitrophenyl)-8-azahexacyclo[13.7.1.02,6.08,23.010,14.016,21]tricosa-1(22),3,12,15(23),16,18,20-heptaene
SMILESO=[N+]([O-])c1ccc([C@H]2[C@@H]3CC=C[C@H]3c3c4c(cc5ccccc35)[C@H]3C=CC[C@@H]3CN42)cc1
InChIInChI=1S/C28H24N2O2/c31-30(32)20-13-11-17(12-14-20)27-24-10-4-9-23(24)26-22-7-2-1-5-18(22)15-25-21-8-3-6-19(21)16-29(27)28(25)26/h1-5,7-9,11-15,19,21,23-24,27H,6,10,16H2/t19-,21+,23-,24-,27+/m1/s1
InChIKeySFQKUKBSPUOLCV-IRWGICDTSA-N
XLogP6.64
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.51
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

(2S,6S,9R,10R,14S)-9-(4-nitrophenyl)-8-azahexacyclo[13.7.1.02,6.08,23.010,14.016,21]tricosa-1(22),3,12,15(23),16,18,20-heptaene
CID 11889119
(2S,6S,9R,10R,14R)-9-(3-nitrophenyl)-8-azahexacyclo[13.7.1.02,6.08,23.010,14.016,21]tricosa-1(22),3,12,15(23),16,18,20-heptaene
CID 11891206
(2S,6S,9R,10R,14S)-9-(3-nitrophenyl)-8-azahexacyclo[13.7.1.02,6.08,23.010,14.016,21]tricosa-1(22),3,12,15(23),16,18,20-heptaene
CID 11891207
(2S,6S,9R,10S,14R)-9-(4-fluorophenyl)-8-azahexacyclo[13.7.1.02,6.08,23.010,14.016,21]tricosa-1(22),3,12,15(23),16,18,20-heptaene
CID 11897330
(2S,6S,9R,10S,14R)-9-(4-bromophenyl)-8-azahexacyclo[13.7.1.02,6.08,23.010,14.016,21]tricosa-1(22),3,12,15(23),16,18,20-heptaene
CID 11920233
(2S,3R,7S,13S,17S)-10-bromo-2-(4-nitrophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene
CID 40879855
(2R,3S,7R,13R,17R)-10-nitro-2-phenyl-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene
CID 124721842
(2S,3R,7S,13S,17S)-10-nitro-2-phenyl-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene
CID 11878820
(2R,3S,7R,13R,17R)-2-(4-nitrophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-sulfonamide
CID 124718995
(2R,6R,9S,10R,14S)-9-(2,3-dichlorophenyl)-8-azahexacyclo[13.7.1.02,6.08,23.010,14.016,21]tricosa-1(22),3,12,15(23),16,18,20-heptaene
CID 99724073
(2S,6R,9S,10R,14S)-9-(2,3-dichlorophenyl)-8-azahexacyclo[13.7.1.02,6.08,23.010,14.016,21]tricosa-1(22),3,12,15(23),16,18,20-heptaene
CID 27617316
(2S,6R,9S,10S,14R)-8-azahexacyclo[13.7.1.02,6.08,23.010,14.016,21]tricosa-1(22),3,12,15(23),16,18,20-heptaene-9-carboxylic acid
CID 796973

Frequently Asked Questions

What is the IUPAC name of (2S,6S,9R,10R,14R)-9-(4-nitrophenyl)-8-azahexacyclo[13.7.1.02,6.08,23.010,14.016,21]tricosa-1(22),3,12,15(23),16,18,20-heptaene?
The IUPAC name of (2S,6S,9R,10R,14R)-9-(4-nitrophenyl)-8-azahexacyclo[13.7.1.02,6.08,23.010,14.016,21]tricosa-1(22),3,12,15(23),16,18,20-heptaene (CID 11889118) is (2S,6S,9R,10R,14R)-9-(4-nitrophenyl)-8-azahexacyclo[13.7.1.02,6.08,23.010,14.016,21]tricosa-1(22),3,12,15(23),16,18,20-heptaene.
What is the SMILES notation for (2S,6S,9R,10R,14R)-9-(4-nitrophenyl)-8-azahexacyclo[13.7.1.02,6.08,23.010,14.016,21]tricosa-1(22),3,12,15(23),16,18,20-heptaene?
The canonical SMILES for (2S,6S,9R,10R,14R)-9-(4-nitrophenyl)-8-azahexacyclo[13.7.1.02,6.08,23.010,14.016,21]tricosa-1(22),3,12,15(23),16,18,20-heptaene is O=[N+]([O-])c1ccc([C@H]2[C@@H]3CC=C[C@H]3c3c4c(cc5ccccc35)[C@H]3C=CC[C@@H]3CN42)cc1.
What is the InChIKey of (2S,6S,9R,10R,14R)-9-(4-nitrophenyl)-8-azahexacyclo[13.7.1.02,6.08,23.010,14.016,21]tricosa-1(22),3,12,15(23),16,18,20-heptaene?
The InChIKey is SFQKUKBSPUOLCV-IRWGICDTSA-N. The full InChI is InChI=1S/C28H24N2O2/c31-30(32)20-13-11-17(12-14-20)27-24-10-4-9-23(24)26-22-7-2-1-5-18(22)15-25-21-8-3-6-19(21)16-29(27)28(25)26/h1-5,7-9,11-15,19,21,23-24,27H,6,10,16H2/t19-,21+,23-,24-,27+/m1/s1.
What are the key properties of (2S,6S,9R,10R,14R)-9-(4-nitrophenyl)-8-azahexacyclo[13.7.1.02,6.08,23.010,14.016,21]tricosa-1(22),3,12,15(23),16,18,20-heptaene?
(2S,6S,9R,10R,14R)-9-(4-nitrophenyl)-8-azahexacyclo[13.7.1.02,6.08,23.010,14.016,21]tricosa-1(22),3,12,15(23),16,18,20-heptaene has a molecular weight of 420.51 g/mol, XLogP of 6.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S,9R,10R,14R)-9-(4-nitrophenyl)-8-azahexacyclo[13.7.1.02,6.08,23.010,14.016,21]tricosa-1(22),3,12,15(23),16,18,20-heptaene is sourced from PubChem (CID 11889118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).