10-(1,3-benzodioxol-5-yl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylate

C22H20NO4- — CID 3292522

IUPAC10-(1,3-benzodioxol-5-yl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylate
SMILESO=C([O-])c1cccc2c1NC(c1ccc3c(c1)OCO3)C1C3CCC(C3)C21
InChIInChI=1S/C22H21NO4/c24-22(25)15-3-1-2-14-18-11-4-5-12(8-11)19(18)20(23-21(14)15)13-6-7-16-17(9-13)27-10-26-16/h1-3,6-7,9,11-12,18-20,23H,4-5,8,10H2,(H,24,25)/p-1
InChIKeyMGPKBCRGXMGOLA-UHFFFAOYSA-M
MW362.41 g/mol
LogP3.08
Rot. Bonds2

About 10-(1,3-benzodioxol-5-yl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylate

10-(1,3-benzodioxol-5-yl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylate (PubChem CID 3292522) has the molecular formula C22H20NO4- and a molecular weight of 362.41 g/mol. Its IUPAC name is 10-(1,3-benzodioxol-5-yl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylate.

Molecular Properties

Compound Name10-(1,3-benzodioxol-5-yl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylate
PubChem CID3292522
Molecular FormulaC22H20NO4-
Molecular Weight362.41 g/mol
Exact Mass362.14
IUPAC Name10-(1,3-benzodioxol-5-yl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylate
SMILESO=C([O-])c1cccc2c1NC(c1ccc3c(c1)OCO3)C1C3CCC(C3)C21
InChIInChI=1S/C22H21NO4/c24-22(25)15-3-1-2-14-18-11-4-5-12(8-11)19(18)20(23-21(14)15)13-6-7-16-17(9-13)27-10-26-16/h1-3,6-7,9,11-12,18-20,23H,4-5,8,10H2,(H,24,25)/p-1
InChIKeyMGPKBCRGXMGOLA-UHFFFAOYSA-M
XLogP3.08
TPSA70.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(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,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,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,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-methoxycarbonylphenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid
CID 124723378
(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,10S,11S,12R)-10-(2-fluorophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid
CID 11906517
(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,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
10-(2-bromophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid
CID 21230073
(1S,2R,10S,11S,12S)-10-(2,4-dichlorophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid
CID 124832246
(1S,2R,10S,11R,12S)-10-(2,5-difluorophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid
CID 124780002

Frequently Asked Questions

What is the IUPAC name of 10-(1,3-benzodioxol-5-yl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylate?
The IUPAC name of 10-(1,3-benzodioxol-5-yl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylate (CID 3292522) is 10-(1,3-benzodioxol-5-yl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylate.
What is the SMILES notation for 10-(1,3-benzodioxol-5-yl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylate?
The canonical SMILES for 10-(1,3-benzodioxol-5-yl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylate is O=C([O-])c1cccc2c1NC(c1ccc3c(c1)OCO3)C1C3CCC(C3)C21.
What is the InChIKey of 10-(1,3-benzodioxol-5-yl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylate?
The InChIKey is MGPKBCRGXMGOLA-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H21NO4/c24-22(25)15-3-1-2-14-18-11-4-5-12(8-11)19(18)20(23-21(14)15)13-6-7-16-17(9-13)27-10-26-16/h1-3,6-7,9,11-12,18-20,23H,4-5,8,10H2,(H,24,25)/p-1.
What are the key properties of 10-(1,3-benzodioxol-5-yl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylate?
10-(1,3-benzodioxol-5-yl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylate has a molecular weight of 362.41 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(1,3-benzodioxol-5-yl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylate is sourced from PubChem (CID 3292522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).