(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

C23H23NO4 — CID 124723378

IUPAC(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
SMILESCOC(=O)c1ccc([C@@H]2Nc3c(C(=O)O)cccc3[C@@H]3[C@H]4CC[C@@H](C4)[C@H]32)cc1
InChIInChI=1S/C23H23NO4/c1-28-23(27)13-7-5-12(6-8-13)20-19-15-10-9-14(11-15)18(19)16-3-2-4-17(22(25)26)21(16)24-20/h2-8,14-15,18-20,24H,9-11H2,1H3,(H,25,26)/t14-,15-,18-,19+,20-/m0/s1
InChIKeyVLCQZNCIDLUVOZ-GYWCDFCBSA-N
MW377.44 g/mol
LogP4.47
Rot. Bonds3

About (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

(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 (PubChem CID 124723378) has the molecular formula C23H23NO4 and a molecular weight of 377.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID124723378
Molecular FormulaC23H23NO4
Molecular Weight377.44 g/mol
Exact Mass377.16
IUPAC Name(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
SMILESCOC(=O)c1ccc([C@@H]2Nc3c(C(=O)O)cccc3[C@@H]3[C@H]4CC[C@@H](C4)[C@H]32)cc1
InChIInChI=1S/C23H23NO4/c1-28-23(27)13-7-5-12(6-8-13)20-19-15-10-9-14(11-15)18(19)16-3-2-4-17(22(25)26)21(16)24-20/h2-8,14-15,18-20,24H,9-11H2,1H3,(H,25,26)/t14-,15-,18-,19+,20-/m0/s1
InChIKeyVLCQZNCIDLUVOZ-GYWCDFCBSA-N
XLogP4.47
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(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,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-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
(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,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,10S,11S,12S)-10-(3,5-dichlorophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid
CID 124780356
(1S,2R,10S,11R,12S)-10-(2,6-dichlorophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid
CID 126000806
(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-(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,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
methyl 4-[(1S,2R,10R,11R,12S)-5,7-dichloro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-10-yl]benzoate
CID 124789751

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COC(=O)c1ccc([C@@H]2Nc3c(C(=O)O)cccc3[C@@H]3[C@H]4CC[C@@H](C4)[C@H]32)cc1.
What is the InChIKey of (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?
The InChIKey is VLCQZNCIDLUVOZ-GYWCDFCBSA-N. The full InChI is InChI=1S/C23H23NO4/c1-28-23(27)13-7-5-12(6-8-13)20-19-15-10-9-14(11-15)18(19)16-3-2-4-17(22(25)26)21(16)24-20/h2-8,14-15,18-20,24H,9-11H2,1H3,(H,25,26)/t14-,15-,18-,19+,20-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 377.44 g/mol, XLogP of 4.47, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 124723378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).