6-methoxy-1-(4-methylpiperazin-1-yl)-2,3-dihydroindene-1-carboxylic acid

C16H22N2O3 — CID 79371968

IUPAC6-methoxy-1-(4-methylpiperazin-1-yl)-2,3-dihydroindene-1-carboxylic acid
SMILESCOc1ccc2c(c1)C(C(=O)O)(N1CCN(C)CC1)CC2
InChIInChI=1S/C16H22N2O3/c1-17-7-9-18(10-8-17)16(15(19)20)6-5-12-3-4-13(21-2)11-14(12)16/h3-4,11H,5-10H2,1-2H3,(H,19,20)
InChIKeyXRRKTQVSUJTXIY-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.17
Rot. Bonds3

About 6-methoxy-1-(4-methylpiperazin-1-yl)-2,3-dihydroindene-1-carboxylic acid

6-methoxy-1-(4-methylpiperazin-1-yl)-2,3-dihydroindene-1-carboxylic acid (PubChem CID 79371968) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 6-methoxy-1-(4-methylpiperazin-1-yl)-2,3-dihydroindene-1-carboxylic acid.

Molecular Properties

Compound Name6-methoxy-1-(4-methylpiperazin-1-yl)-2,3-dihydroindene-1-carboxylic acid
PubChem CID79371968
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name6-methoxy-1-(4-methylpiperazin-1-yl)-2,3-dihydroindene-1-carboxylic acid
SMILESCOc1ccc2c(c1)C(C(=O)O)(N1CCN(C)CC1)CC2
InChIInChI=1S/C16H22N2O3/c1-17-7-9-18(10-8-17)16(15(19)20)6-5-12-3-4-13(21-2)11-14(12)16/h3-4,11H,5-10H2,1-2H3,(H,19,20)
InChIKeyXRRKTQVSUJTXIY-UHFFFAOYSA-N
XLogP1.17
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(azepan-1-yl)-6-methoxy-2,3-dihydroindene-1-carboxylic acid
CID 79371967
7-methoxy-1-morpholin-4-yl-3,4-dihydro-2H-naphthalene-1-carboxylic acid
CID 79235750
5-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydrobenzo[7]annulene-5-carboxylic acid
CID 61342915
1-hydroxy-7-methoxy-3,4-dihydro-2H-naphthalene-1-carboxylic acid
CID 70241546
1-ethyl-6-methoxy-2,3-dihydroindene-1-carboxamide
CID 176955312
7-methoxy-2-piperidin-1-yl-3,4-dihydro-1H-naphthalene-2-carboxylic acid
CID 115511065
2-(1-hydroxy-6-methoxy-2,3-dihydroinden-1-yl)thiophene-3-carboxylic acid
CID 107432385
1-(cyclopentylamino)-7-methoxy-3,4-dihydro-2H-naphthalene-1-carboxylic acid
CID 79235885
7-methoxy-1-(1-methylpiperidin-4-yl)-3,4-dihydro-2H-naphthalen-1-ol
CID 19784338
2-(7-methoxyspiro[3,4-dihydro-2H-naphthalene-1,1'-cyclopentane]-2-yl)acetic acid
CID 115057293
6-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydroindene-1-carboxylic acid
CID 103718921
6-methoxy-1-(prop-2-enylamino)-2,3-dihydroindene-1-carboxylic acid
CID 79374970

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-1-(4-methylpiperazin-1-yl)-2,3-dihydroindene-1-carboxylic acid?
The IUPAC name of 6-methoxy-1-(4-methylpiperazin-1-yl)-2,3-dihydroindene-1-carboxylic acid (CID 79371968) is 6-methoxy-1-(4-methylpiperazin-1-yl)-2,3-dihydroindene-1-carboxylic acid.
What is the SMILES notation for 6-methoxy-1-(4-methylpiperazin-1-yl)-2,3-dihydroindene-1-carboxylic acid?
The canonical SMILES for 6-methoxy-1-(4-methylpiperazin-1-yl)-2,3-dihydroindene-1-carboxylic acid is COc1ccc2c(c1)C(C(=O)O)(N1CCN(C)CC1)CC2.
What is the InChIKey of 6-methoxy-1-(4-methylpiperazin-1-yl)-2,3-dihydroindene-1-carboxylic acid?
The InChIKey is XRRKTQVSUJTXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-17-7-9-18(10-8-17)16(15(19)20)6-5-12-3-4-13(21-2)11-14(12)16/h3-4,11H,5-10H2,1-2H3,(H,19,20).
What are the key properties of 6-methoxy-1-(4-methylpiperazin-1-yl)-2,3-dihydroindene-1-carboxylic acid?
6-methoxy-1-(4-methylpiperazin-1-yl)-2,3-dihydroindene-1-carboxylic acid has a molecular weight of 290.36 g/mol, XLogP of 1.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-1-(4-methylpiperazin-1-yl)-2,3-dihydroindene-1-carboxylic acid is sourced from PubChem (CID 79371968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).