(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

C26H26NO2- — CID 11889148

IUPAC(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
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)/p-1/t17-,19+,20+,21+,24+/m1/s1
InChIKeyLGARIUWONWUFPT-JFLVIDOFSA-M
MW384.50 g/mol
LogP4.56
Rot. Bonds2

About (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

(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 (PubChem CID 11889148) has the molecular formula C26H26NO2- and a molecular weight of 384.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11889148
Molecular FormulaC26H26NO2-
Molecular Weight384.50 g/mol
Exact Mass384.20
IUPAC Name(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
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)/p-1/t17-,19+,20+,21+,24+/m1/s1
InChIKeyLGARIUWONWUFPT-JFLVIDOFSA-M
XLogP4.56
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 54.56
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'}

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Related Compounds

(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
(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
(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
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
(3aR,4S,9bS)-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 11885447
(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
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
(2R,3R,7R,13S,17S)-10-methyl-2-(3-nitrophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene
CID 11897814
(2S,3S,7S,13S,17S)-10-bromo-2-(3-nitrophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene
CID 51422822

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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,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?
The InChIKey is LGARIUWONWUFPT-JFLVIDOFSA-M. 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)/p-1/t17-,19+,20+,21+,24+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 384.50 g/mol, XLogP of 4.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11889148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).