(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

C23H21NO2 — CID 796973

IUPAC(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
SMILESO=C(O)[C@@H]1[C@H]2CC=C[C@H]2c2c3c(cc4ccccc24)[C@H]2C=CC[C@H]2CN31
InChIInChI=1S/C23H21NO2/c25-23(26)22-18-10-4-9-17(18)20-16-7-2-1-5-13(16)11-19-15-8-3-6-14(15)12-24(22)21(19)20/h1-5,7-9,11,14-15,17-18,22H,6,10,12H2,(H,25,26)/t14-,15-,17+,18-,22-/m0/s1
InChIKeyMQUABYFVEIZLIJ-MERZIYRUSA-N
MW343.43 g/mol
LogP4.45
Rot. Bonds1

About (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

(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 (PubChem CID 796973) has the molecular formula C23H21NO2 and a molecular weight of 343.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID796973
Molecular FormulaC23H21NO2
Molecular Weight343.43 g/mol
Exact Mass343.16
IUPAC Name(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
SMILESO=C(O)[C@@H]1[C@H]2CC=C[C@H]2c2c3c(cc4ccccc24)[C@H]2C=CC[C@H]2CN31
InChIInChI=1S/C23H21NO2/c25-23(26)22-18-10-4-9-17(18)20-16-7-2-1-5-13(16)11-19-15-8-3-6-14(15)12-24(22)21(19)20/h1-5,7-9,11,14-15,17-18,22H,6,10,12H2,(H,25,26)/t14-,15-,17+,18-,22-/m0/s1
InChIKeyMQUABYFVEIZLIJ-MERZIYRUSA-N
XLogP4.45
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(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
(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,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-(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
(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
(2R,3S,5R,6S,7R,13R,17S)-6-chloro-10-methyl-5-(2-nitrophenyl)sulfanyl-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19),14-tetraene-2-carboxylic acid
CID 129431256
(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
(2S,3R,7S,13S,17S)-2-(4-chlorophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylic acid
CID 11870778

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(O)[C@@H]1[C@H]2CC=C[C@H]2c2c3c(cc4ccccc24)[C@H]2C=CC[C@H]2CN31.
What is the InChIKey of (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?
The InChIKey is MQUABYFVEIZLIJ-MERZIYRUSA-N. The full InChI is InChI=1S/C23H21NO2/c25-23(26)22-18-10-4-9-17(18)20-16-7-2-1-5-13(16)11-19-15-8-3-6-14(15)12-24(22)21(19)20/h1-5,7-9,11,14-15,17-18,22H,6,10,12H2,(H,25,26)/t14-,15-,17+,18-,22-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 343.43 g/mol, XLogP of 4.45, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 796973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).