(1S,2R,10R,11R,12S)-10-(4-methoxy-3-nitrophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid

C22H22N2O5 — CID 124832724

IUPAC(1S,2R,10R,11R,12S)-10-(4-methoxy-3-nitrophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid
SMILESCOc1ccc([C@@H]2Nc3c(C(=O)O)cccc3[C@@H]3[C@H]4CC[C@@H](C4)[C@H]32)cc1[N+](=O)[O-]
InChIInChI=1S/C22H22N2O5/c1-29-17-8-7-13(10-16(17)24(27)28)20-19-12-6-5-11(9-12)18(19)14-3-2-4-15(22(25)26)21(14)23-20/h2-4,7-8,10-12,18-20,23H,5-6,9H2,1H3,(H,25,26)/t11-,12-,18-,19+,20-/m0/s1
InChIKeyYKTUVHRAZRGOOS-ROILNYFKSA-N
MW394.43 g/mol
LogP4.60
Rot. Bonds4

About (1S,2R,10R,11R,12S)-10-(4-methoxy-3-nitrophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid

(1S,2R,10R,11R,12S)-10-(4-methoxy-3-nitrophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid (PubChem CID 124832724) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is (1S,2R,10R,11R,12S)-10-(4-methoxy-3-nitrophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,10R,11R,12S)-10-(4-methoxy-3-nitrophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid
PubChem CID124832724
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC Name(1S,2R,10R,11R,12S)-10-(4-methoxy-3-nitrophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid
SMILESCOc1ccc([C@@H]2Nc3c(C(=O)O)cccc3[C@@H]3[C@H]4CC[C@@H](C4)[C@H]32)cc1[N+](=O)[O-]
InChIInChI=1S/C22H22N2O5/c1-29-17-8-7-13(10-16(17)24(27)28)20-19-12-6-5-11(9-12)18(19)14-3-2-4-15(22(25)26)21(14)23-20/h2-4,7-8,10-12,18-20,23H,5-6,9H2,1H3,(H,25,26)/t11-,12-,18-,19+,20-/m0/s1
InChIKeyYKTUVHRAZRGOOS-ROILNYFKSA-N
XLogP4.60
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (1S,2R,10R,11R,12S)-10-(4-methoxy-3-nitrophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid with MolForge

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Related Compounds

(1S,2S,10R,11R,12R)-10-(3-methoxyphenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid
CID 11895070
(1S,2R,10S,11R,12S)-10-(2-nitrophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid
CID 126006218
(1S,2R,10R,11S,12S)-10-(4-methoxyphenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid
CID 124776266
(1S,2R,10R,11R,12S)-10-(4-methoxycarbonylphenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid
CID 124723378
(1S,2R,10R,11S,12R)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid
CID 7114562
(1S,2R,10R,11S,12S)-10-(4-methoxy-3-nitrophenyl)-5-nitro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene
CID 126001443
(1S,2S,10S,11R,12S)-10-(3-chlorophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid
CID 124832275
(1S,2R,10R,11S,12S)-10-(4-propan-2-ylphenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid
CID 124832971
(1S,2R,10R,11R,12S)-10-(4-ethoxyphenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid
CID 126001502
10-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid
CID 21230072
(1S,2S,10R,11S,12S)-10-[4-[(4-methylphenyl)methoxy]phenyl]-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid
CID 126007495
(1S,2S,10S,11R,12S)-10-(2-fluorophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid
CID 18555690

Frequently Asked Questions

What is the IUPAC name of (1S,2R,10R,11R,12S)-10-(4-methoxy-3-nitrophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid?
The IUPAC name of (1S,2R,10R,11R,12S)-10-(4-methoxy-3-nitrophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid (CID 124832724) is (1S,2R,10R,11R,12S)-10-(4-methoxy-3-nitrophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid.
What is the SMILES notation for (1S,2R,10R,11R,12S)-10-(4-methoxy-3-nitrophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid?
The canonical SMILES for (1S,2R,10R,11R,12S)-10-(4-methoxy-3-nitrophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid is COc1ccc([C@@H]2Nc3c(C(=O)O)cccc3[C@@H]3[C@H]4CC[C@@H](C4)[C@H]32)cc1[N+](=O)[O-].
What is the InChIKey of (1S,2R,10R,11R,12S)-10-(4-methoxy-3-nitrophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid?
The InChIKey is YKTUVHRAZRGOOS-ROILNYFKSA-N. The full InChI is InChI=1S/C22H22N2O5/c1-29-17-8-7-13(10-16(17)24(27)28)20-19-12-6-5-11(9-12)18(19)14-3-2-4-15(22(25)26)21(14)23-20/h2-4,7-8,10-12,18-20,23H,5-6,9H2,1H3,(H,25,26)/t11-,12-,18-,19+,20-/m0/s1.
What are the key properties of (1S,2R,10R,11R,12S)-10-(4-methoxy-3-nitrophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid?
(1S,2R,10R,11R,12S)-10-(4-methoxy-3-nitrophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid has a molecular weight of 394.43 g/mol, XLogP of 4.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,10R,11R,12S)-10-(4-methoxy-3-nitrophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid is sourced from PubChem (CID 124832724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).