(1S,2S,10S,11S,12R)-10-(5-bromo-2-methoxyphenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid

C22H22BrNO3 — CID 51460653

IUPAC(1S,2S,10S,11S,12R)-10-(5-bromo-2-methoxyphenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid
SMILESCOc1ccc(Br)cc1[C@H]1Nc2ccc(C(=O)O)cc2[C@H]2[C@H]3CC[C@H](C3)[C@@H]21
InChIInChI=1S/C22H22BrNO3/c1-27-18-7-5-14(23)10-16(18)21-20-12-3-2-11(8-12)19(20)15-9-13(22(25)26)4-6-17(15)24-21/h4-7,9-12,19-21,24H,2-3,8H2,1H3,(H,25,26)/t11-,12+,19+,20-,21+/m0/s1
InChIKeyQGXWXFJKVQKCMT-POBIVLNISA-N
MW428.33 g/mol
LogP5.45
Rot. Bonds3

About (1S,2S,10S,11S,12R)-10-(5-bromo-2-methoxyphenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid

(1S,2S,10S,11S,12R)-10-(5-bromo-2-methoxyphenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid (PubChem CID 51460653) has the molecular formula C22H22BrNO3 and a molecular weight of 428.33 g/mol. Its IUPAC name is (1S,2S,10S,11S,12R)-10-(5-bromo-2-methoxyphenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,10S,11S,12R)-10-(5-bromo-2-methoxyphenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid
PubChem CID51460653
Molecular FormulaC22H22BrNO3
Molecular Weight428.33 g/mol
Exact Mass427.08
IUPAC Name(1S,2S,10S,11S,12R)-10-(5-bromo-2-methoxyphenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid
SMILESCOc1ccc(Br)cc1[C@H]1Nc2ccc(C(=O)O)cc2[C@H]2[C@H]3CC[C@H](C3)[C@@H]21
InChIInChI=1S/C22H22BrNO3/c1-27-18-7-5-14(23)10-16(18)21-20-12-3-2-11(8-12)19(20)15-9-13(22(25)26)4-6-17(15)24-21/h4-7,9-12,19-21,24H,2-3,8H2,1H3,(H,25,26)/t11-,12+,19+,20-,21+/m0/s1
InChIKeyQGXWXFJKVQKCMT-POBIVLNISA-N
XLogP5.45
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.33
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1S,2S,10S,11S,12R)-10-(5-bromo-2-methoxyphenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid with MolForge

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Related Compounds

(1S,2S,10R,11R,12S)-10-(4-methoxycarbonylphenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid
CID 124788638
(1S,2R,10R,11S,12S)-10-(2,5-dimethylphenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid
CID 126002378
(1R,2R,10S,11S,12S)-10-(2-chlorophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid
CID 100805655
methyl (1S,2R,10S,11R,12S)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylate
CID 124773025
10-naphthalen-1-yl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid
CID 44754724
4-[(1S,2R,10S,11R,12S)-5-acetyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-10-yl]benzoic acid
CID 124828675
(1S,2R,10S,11S,12S)-10-(4-chlorophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid
CID 124780917
(1S,2R,10S,11S,12S)-10-[2-(trifluoromethyl)phenyl]-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid
CID 126008772
(1S,2R,10R,11R,12S)-10-(4-ethoxyphenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid
CID 126000591
(1S,2R,10R,11R,12S)-10-(3-chlorophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid
CID 124776220
(1S,2R,10S,11R,12S)-10-(3-chlorophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid
CID 124776218
methyl 4-[[(1S,2R,10S,11S,12S)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carbonyl]amino]benzoate
CID 126118583

Frequently Asked Questions

What is the IUPAC name of (1S,2S,10S,11S,12R)-10-(5-bromo-2-methoxyphenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid?
The IUPAC name of (1S,2S,10S,11S,12R)-10-(5-bromo-2-methoxyphenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid (CID 51460653) is (1S,2S,10S,11S,12R)-10-(5-bromo-2-methoxyphenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid.
What is the SMILES notation for (1S,2S,10S,11S,12R)-10-(5-bromo-2-methoxyphenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid?
The canonical SMILES for (1S,2S,10S,11S,12R)-10-(5-bromo-2-methoxyphenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid is COc1ccc(Br)cc1[C@H]1Nc2ccc(C(=O)O)cc2[C@H]2[C@H]3CC[C@H](C3)[C@@H]21.
What is the InChIKey of (1S,2S,10S,11S,12R)-10-(5-bromo-2-methoxyphenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid?
The InChIKey is QGXWXFJKVQKCMT-POBIVLNISA-N. The full InChI is InChI=1S/C22H22BrNO3/c1-27-18-7-5-14(23)10-16(18)21-20-12-3-2-11(8-12)19(20)15-9-13(22(25)26)4-6-17(15)24-21/h4-7,9-12,19-21,24H,2-3,8H2,1H3,(H,25,26)/t11-,12+,19+,20-,21+/m0/s1.
What are the key properties of (1S,2S,10S,11S,12R)-10-(5-bromo-2-methoxyphenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid?
(1S,2S,10S,11S,12R)-10-(5-bromo-2-methoxyphenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid has a molecular weight of 428.33 g/mol, XLogP of 5.45, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,10S,11S,12R)-10-(5-bromo-2-methoxyphenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid is sourced from PubChem (CID 51460653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).