(2R,3R,7S,13S,18S)-2-phenyl-1-azapentacyclo[10.7.1.03,7.08,20.013,18]icosa-5,8,10,12(20)-tetraene-10-carboxylic acid

C26H27NO2 — CID 11889145

IUPAC(2R,3R,7S,13S,18S)-2-phenyl-1-azapentacyclo[10.7.1.03,7.08,20.013,18]icosa-5,8,10,12(20)-tetraene-10-carboxylic acid
SMILESO=C(O)c1cc2c3c(c1)[C@H]1CCCC[C@@H]1CN3[C@@H](c1ccccc1)[C@@H]1CC=C[C@H]21
InChIInChI=1S/C26H27NO2/c28-26(29)18-13-22-19-10-5-4-9-17(19)15-27-24(16-7-2-1-3-8-16)21-12-6-11-20(21)23(14-18)25(22)27/h1-3,6-8,11,13-14,17,19-21,24H,4-5,9-10,12,15H2,(H,28,29)/t17-,19+,20+,21-,24+/m1/s1
InChIKeyLGARIUWONWUFPT-UHAJZMFGSA-N
MW385.51 g/mol
LogP5.89
Rot. Bonds2

About (2R,3R,7S,13S,18S)-2-phenyl-1-azapentacyclo[10.7.1.03,7.08,20.013,18]icosa-5,8,10,12(20)-tetraene-10-carboxylic acid

(2R,3R,7S,13S,18S)-2-phenyl-1-azapentacyclo[10.7.1.03,7.08,20.013,18]icosa-5,8,10,12(20)-tetraene-10-carboxylic acid (PubChem CID 11889145) has the molecular formula C26H27NO2 and a molecular weight of 385.51 g/mol. Its IUPAC name is (2R,3R,7S,13S,18S)-2-phenyl-1-azapentacyclo[10.7.1.03,7.08,20.013,18]icosa-5,8,10,12(20)-tetraene-10-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,7S,13S,18S)-2-phenyl-1-azapentacyclo[10.7.1.03,7.08,20.013,18]icosa-5,8,10,12(20)-tetraene-10-carboxylic acid
PubChem CID11889145
Molecular FormulaC26H27NO2
Molecular Weight385.51 g/mol
Exact Mass385.20
IUPAC Name(2R,3R,7S,13S,18S)-2-phenyl-1-azapentacyclo[10.7.1.03,7.08,20.013,18]icosa-5,8,10,12(20)-tetraene-10-carboxylic acid
SMILESO=C(O)c1cc2c3c(c1)[C@H]1CCCC[C@@H]1CN3[C@@H](c1ccccc1)[C@@H]1CC=C[C@H]21
InChIInChI=1S/C26H27NO2/c28-26(29)18-13-22-19-10-5-4-9-17(19)15-27-24(16-7-2-1-3-8-16)21-12-6-11-20(21)23(14-18)25(22)27/h1-3,6-8,11,13-14,17,19-21,24H,4-5,9-10,12,15H2,(H,28,29)/t17-,19+,20+,21-,24+/m1/s1
InChIKeyLGARIUWONWUFPT-UHAJZMFGSA-N
XLogP5.89
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.51
LogP ≤ 55.89
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

(2R,3S,7S,13S,18S)-2-phenyl-1-azapentacyclo[10.7.1.03,7.08,20.013,18]icosa-5,8,10,12(20)-tetraene-10-carboxylate
CID 11889148
(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
(2R,3S,7R,13S,17S)-2-(4-fluorophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylic acid
CID 124718174
(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-bromophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-4,8(19),9,11,14-pentaene-10-carboxylic acid
CID 40732607
(3S,7S,13R,17S)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19)-triene-10-carboxylic acid
CID 7661951
ethyl (2R,3R,7S,13R,17S)-2-(4-fluorophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylate
CID 1000366
ethyl (2R,3S,7S,13S,17S)-2-(4-bromophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylate
CID 11947376
(4R,10R,14S,15S)-15-(3-nitrophenyl)-4-pentyl-1-azatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8,11-tetraene-7-carboxylic acid
CID 129438966
N-[(2R,3R,7S,13S,17S)-2-(4-fluorophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaen-10-yl]acetamide
CID 11904639
(2S,3R,7S,13S,17R)-10-bromo-2-(4-chlorophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene
CID 98393815

Frequently Asked Questions

What is the IUPAC name of (2R,3R,7S,13S,18S)-2-phenyl-1-azapentacyclo[10.7.1.03,7.08,20.013,18]icosa-5,8,10,12(20)-tetraene-10-carboxylic acid?
The IUPAC name of (2R,3R,7S,13S,18S)-2-phenyl-1-azapentacyclo[10.7.1.03,7.08,20.013,18]icosa-5,8,10,12(20)-tetraene-10-carboxylic acid (CID 11889145) is (2R,3R,7S,13S,18S)-2-phenyl-1-azapentacyclo[10.7.1.03,7.08,20.013,18]icosa-5,8,10,12(20)-tetraene-10-carboxylic acid.
What is the SMILES notation for (2R,3R,7S,13S,18S)-2-phenyl-1-azapentacyclo[10.7.1.03,7.08,20.013,18]icosa-5,8,10,12(20)-tetraene-10-carboxylic acid?
The canonical SMILES for (2R,3R,7S,13S,18S)-2-phenyl-1-azapentacyclo[10.7.1.03,7.08,20.013,18]icosa-5,8,10,12(20)-tetraene-10-carboxylic acid is O=C(O)c1cc2c3c(c1)[C@H]1CCCC[C@@H]1CN3[C@@H](c1ccccc1)[C@@H]1CC=C[C@H]21.
What is the InChIKey of (2R,3R,7S,13S,18S)-2-phenyl-1-azapentacyclo[10.7.1.03,7.08,20.013,18]icosa-5,8,10,12(20)-tetraene-10-carboxylic acid?
The InChIKey is LGARIUWONWUFPT-UHAJZMFGSA-N. The full InChI is InChI=1S/C26H27NO2/c28-26(29)18-13-22-19-10-5-4-9-17(19)15-27-24(16-7-2-1-3-8-16)21-12-6-11-20(21)23(14-18)25(22)27/h1-3,6-8,11,13-14,17,19-21,24H,4-5,9-10,12,15H2,(H,28,29)/t17-,19+,20+,21-,24+/m1/s1.
What are the key properties of (2R,3R,7S,13S,18S)-2-phenyl-1-azapentacyclo[10.7.1.03,7.08,20.013,18]icosa-5,8,10,12(20)-tetraene-10-carboxylic acid?
(2R,3R,7S,13S,18S)-2-phenyl-1-azapentacyclo[10.7.1.03,7.08,20.013,18]icosa-5,8,10,12(20)-tetraene-10-carboxylic acid has a molecular weight of 385.51 g/mol, XLogP of 5.89, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,7S,13S,18S)-2-phenyl-1-azapentacyclo[10.7.1.03,7.08,20.013,18]icosa-5,8,10,12(20)-tetraene-10-carboxylic acid is sourced from PubChem (CID 11889145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).