4-methoxy-13-azatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),3,5-triene-13-carboxylic acid

C18H23NO3 — CID 67946288

IUPAC4-methoxy-13-azatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),3,5-triene-13-carboxylic acid
SMILESCOc1ccc2c(c1)C13CCCCC1(CCCN3C(=O)O)C2
InChIInChI=1S/C18H23NO3/c1-22-14-6-5-13-12-17-7-2-3-9-18(17,15(13)11-14)19(16(20)21)10-4-8-17/h5-6,11H,2-4,7-10,12H2,1H3,(H,20,21)
InChIKeyDJRWJZYWGSFMCK-UHFFFAOYSA-N
MW301.39 g/mol
LogP3.78
Rot. Bonds1

About 4-methoxy-13-azatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),3,5-triene-13-carboxylic acid

4-methoxy-13-azatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),3,5-triene-13-carboxylic acid (PubChem CID 67946288) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is 4-methoxy-13-azatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),3,5-triene-13-carboxylic acid.

Molecular Properties

Compound Name4-methoxy-13-azatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),3,5-triene-13-carboxylic acid
PubChem CID67946288
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name4-methoxy-13-azatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),3,5-triene-13-carboxylic acid
SMILESCOc1ccc2c(c1)C13CCCCC1(CCCN3C(=O)O)C2
InChIInChI=1S/C18H23NO3/c1-22-14-6-5-13-12-17-7-2-3-9-18(17,15(13)11-14)19(16(20)21)10-4-8-17/h5-6,11H,2-4,7-10,12H2,1H3,(H,20,21)
InChIKeyDJRWJZYWGSFMCK-UHFFFAOYSA-N
XLogP3.78
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-methoxy-13-azatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),3,5-triene-13-carboxylic acid with MolForge

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Related Compounds

4-methoxy-14-methyl-14-azatetracyclo[8.4.4.01,10.02,7]octadeca-2(7),3,5-triene
CID 67946215
1-(azepan-1-yl)-6-methoxy-2,3-dihydroindene-1-carboxylic acid
CID 79371967
7-methoxy-2-piperidin-1-yl-3,4-dihydro-1H-naphthalene-2-carboxylic acid
CID 115511065
1-hydroxy-7-methoxy-3,4-dihydro-2H-naphthalene-1-carboxylic acid
CID 70241546
6-methoxy-1-(4-methylpiperazin-1-yl)-2,3-dihydroindene-1-carboxylic acid
CID 79371968
1-acetyl-5-amino-7-methoxy-3,4-dihydro-2H-1-benzazepine-5-carboxylic acid
CID 82626586
7-methoxy-1-morpholin-4-yl-3,4-dihydro-2H-naphthalene-1-carboxylic acid
CID 79235750
methyl 7-acetyl-4-methoxybicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylate
CID 134986725
ethane;(1S)-6-methoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 142907152
2-[1-(5-methoxy-2-piperidin-1-ylphenyl)cyclopropyl]acetic acid
CID 117467602
2-(7-methoxyspiro[3,4-dihydro-2H-naphthalene-1,1'-cyclopentane]-2-yl)acetic acid
CID 115057293
1-[2-(difluoromethyl)-5-methoxyphenyl]cyclopentane-1-carboxylic acid
CID 117428766

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-13-azatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),3,5-triene-13-carboxylic acid?
The IUPAC name of 4-methoxy-13-azatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),3,5-triene-13-carboxylic acid (CID 67946288) is 4-methoxy-13-azatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),3,5-triene-13-carboxylic acid.
What is the SMILES notation for 4-methoxy-13-azatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),3,5-triene-13-carboxylic acid?
The canonical SMILES for 4-methoxy-13-azatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),3,5-triene-13-carboxylic acid is COc1ccc2c(c1)C13CCCCC1(CCCN3C(=O)O)C2.
What is the InChIKey of 4-methoxy-13-azatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),3,5-triene-13-carboxylic acid?
The InChIKey is DJRWJZYWGSFMCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3/c1-22-14-6-5-13-12-17-7-2-3-9-18(17,15(13)11-14)19(16(20)21)10-4-8-17/h5-6,11H,2-4,7-10,12H2,1H3,(H,20,21).
What are the key properties of 4-methoxy-13-azatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),3,5-triene-13-carboxylic acid?
4-methoxy-13-azatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),3,5-triene-13-carboxylic acid has a molecular weight of 301.39 g/mol, XLogP of 3.78, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-13-azatetracyclo[7.4.4.01,9.02,7]heptadeca-2(7),3,5-triene-13-carboxylic acid is sourced from PubChem (CID 67946288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).