2-(1-methylpiperidin-4-ylidene)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-5-carboxylic acid

C22H21NO2 — CID 12909376

IUPAC2-(1-methylpiperidin-4-ylidene)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-5-carboxylic acid
SMILESCN1CCC(=C2c3ccccc3C=Cc3ccc(C(=O)O)cc32)CC1
InChIInChI=1S/C22H21NO2/c1-23-12-10-17(11-13-23)21-19-5-3-2-4-15(19)6-7-16-8-9-18(22(24)25)14-20(16)21/h2-9,14H,10-13H2,1H3,(H,24,25)
InChIKeyYMXXBMLJWOYSTB-UHFFFAOYSA-N
MW331.42 g/mol
LogP4.40
Rot. Bonds1

About 2-(1-methylpiperidin-4-ylidene)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-5-carboxylic acid

2-(1-methylpiperidin-4-ylidene)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-5-carboxylic acid (PubChem CID 12909376) has the molecular formula C22H21NO2 and a molecular weight of 331.42 g/mol. Its IUPAC name is 2-(1-methylpiperidin-4-ylidene)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-5-carboxylic acid.

Molecular Properties

Compound Name2-(1-methylpiperidin-4-ylidene)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-5-carboxylic acid
PubChem CID12909376
Molecular FormulaC22H21NO2
Molecular Weight331.42 g/mol
Exact Mass331.16
IUPAC Name2-(1-methylpiperidin-4-ylidene)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-5-carboxylic acid
SMILESCN1CCC(=C2c3ccccc3C=Cc3ccc(C(=O)O)cc32)CC1
InChIInChI=1S/C22H21NO2/c1-23-12-10-17(11-13-23)21-19-5-3-2-4-15(19)6-7-16-8-9-18(22(24)25)14-20(16)21/h2-9,14H,10-13H2,1H3,(H,24,25)
InChIKeyYMXXBMLJWOYSTB-UHFFFAOYSA-N
XLogP4.40
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

Moperone
CID 4249
4-(4-(Hydroxydiphenylmethyl)piperidin-1-yl)-1-(4-propylphenyl)butan-1-one
CID 11641076
(R)-4''-(2-(2-hydroxy-2-phenylethylamino)ethyl)-3-isobutylbiphenyl-4-carboxylic acid
CID 10002049
4-[2-[Methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylnaphthalene-2-carboxylic acid
CID 10550213
5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-6-[3-fluoro-2-(trifluoromethyl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
CID 163262236
6-(cyclobutylmethyl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
CID 163262237
5-[4-[[1-(3,3-difluoropropyl)azetidin-3-yl]methyl]phenyl]-6-[3-fluoro-2-(trifluoromethyl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
CID 163262243
6-[2,5-bis(trifluoromethyl)phenyl]-5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
CID 163262817
6-(4-cyclopropyl-2-methylphenyl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
CID 163262915
5-[4-[[1-(3,3-difluoropropyl)azetidin-3-ylidene]methyl]phenyl]-6-(4-fluoro-2-methylphenyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
CID 163262951
1-(4-Fluorophenyl)-4-[4-hydroxy-4-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)piperidin-1-yl]butan-1-one
CID 49782398
3-(4-Methylbenzoyl)-4-(4-methylphenyl)-1-methylpiperidine-4-ol
CID 285836

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpiperidin-4-ylidene)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-5-carboxylic acid?
The IUPAC name of 2-(1-methylpiperidin-4-ylidene)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-5-carboxylic acid (CID 12909376) is 2-(1-methylpiperidin-4-ylidene)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-5-carboxylic acid.
What is the SMILES notation for 2-(1-methylpiperidin-4-ylidene)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-5-carboxylic acid?
The canonical SMILES for 2-(1-methylpiperidin-4-ylidene)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-5-carboxylic acid is CN1CCC(=C2c3ccccc3C=Cc3ccc(C(=O)O)cc32)CC1.
What is the InChIKey of 2-(1-methylpiperidin-4-ylidene)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-5-carboxylic acid?
The InChIKey is YMXXBMLJWOYSTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO2/c1-23-12-10-17(11-13-23)21-19-5-3-2-4-15(19)6-7-16-8-9-18(22(24)25)14-20(16)21/h2-9,14H,10-13H2,1H3,(H,24,25).
What are the key properties of 2-(1-methylpiperidin-4-ylidene)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-5-carboxylic acid?
2-(1-methylpiperidin-4-ylidene)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-5-carboxylic acid has a molecular weight of 331.42 g/mol, XLogP of 4.40, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpiperidin-4-ylidene)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-5-carboxylic acid is sourced from PubChem (CID 12909376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).