2-[1-(aminomethyl)cyclohexyl]acetic acid;2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one

C33H46N2O5 — CID 11341853

IUPAC2-[1-(aminomethyl)cyclohexyl]acetic acid;2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
SMILESCOc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2.NCC1(CC(=O)O)CCCCC1
InChIInChI=1S/C24H29NO3.C9H17NO2/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18;10-7-9(6-8(11)12)4-2-1-3-5-9/h3-7,14-15,17,20H,8-13,16H2,1-2H3;1-7,10H2,(H,11,12)
InChIKeyASTBAJRIEMHVAX-UHFFFAOYSA-N
MW550.74 g/mol
LogP5.73
Rot. Bonds9

About 2-[1-(aminomethyl)cyclohexyl]acetic acid;2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one

2-[1-(aminomethyl)cyclohexyl]acetic acid;2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one (PubChem CID 11341853) has the molecular formula C33H46N2O5 and a molecular weight of 550.74 g/mol. Its IUPAC name is 2-[1-(aminomethyl)cyclohexyl]acetic acid;2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name2-[1-(aminomethyl)cyclohexyl]acetic acid;2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
PubChem CID11341853
Molecular FormulaC33H46N2O5
Molecular Weight550.74 g/mol
Exact Mass550.34
IUPAC Name2-[1-(aminomethyl)cyclohexyl]acetic acid;2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
SMILESCOc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2.NCC1(CC(=O)O)CCCCC1
InChIInChI=1S/C24H29NO3.C9H17NO2/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18;10-7-9(6-8(11)12)4-2-1-3-5-9/h3-7,14-15,17,20H,8-13,16H2,1-2H3;1-7,10H2,(H,11,12)
InChIKeyASTBAJRIEMHVAX-UHFFFAOYSA-N
XLogP5.73
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.74
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[1-(aminomethyl)cyclohexyl]acetic acid;2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one with MolForge

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Related Compounds

2-[[1-((1,2,3,4,5,6-13C6)cyclohexatrienylmethyl)piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
CID 169439340
2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;methanol;hydrochloride
CID 89401154
(2S)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;hydrochloride
CID 70695523
2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;2,3-dihydroxybutanedioic acid
CID 56947395
2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;bromomethylbenzene
CID 118256682
2-[(1-benzylpiperidin-4-yl)methyl]-5-ethoxy-6-methoxy-2,3-dihydroinden-1-one;hydrochloride
CID 68955175
2-[(1-benzylpiperidin-4-yl)methyl]-6-methoxy-3-oxo-1,2-dihydroindene-5-carbaldehyde
CID 58830623
2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;(3S,5R)-3,5-dimethyladamantan-1-amine;dihydrochloride
CID 53469854
[4-[[4-[(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)methyl]piperidin-1-yl]methyl]phenyl] thiohypofluorite;ethane
CID 143118935
2-[(1-benzylpiperidin-4-yl)methyl]-4,7-dideuterio-5,6-dimethoxy-2,3-dihydroinden-1-one
CID 46240503
5,6-dimethoxy-2-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]methyl]-2,3-dihydroinden-1-one
CID 14553670
(2R)-2-[(1-benzylpiperidin-4-yl)methyl]-2-deuterio-5,6-dimethoxy-3H-inden-1-one
CID 140604647

Frequently Asked Questions

What is the IUPAC name of 2-[1-(aminomethyl)cyclohexyl]acetic acid;2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one?
The IUPAC name of 2-[1-(aminomethyl)cyclohexyl]acetic acid;2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one (CID 11341853) is 2-[1-(aminomethyl)cyclohexyl]acetic acid;2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one.
What is the SMILES notation for 2-[1-(aminomethyl)cyclohexyl]acetic acid;2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one?
The canonical SMILES for 2-[1-(aminomethyl)cyclohexyl]acetic acid;2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one is COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2.NCC1(CC(=O)O)CCCCC1.
What is the InChIKey of 2-[1-(aminomethyl)cyclohexyl]acetic acid;2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one?
The InChIKey is ASTBAJRIEMHVAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO3.C9H17NO2/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18;10-7-9(6-8(11)12)4-2-1-3-5-9/h3-7,14-15,17,20H,8-13,16H2,1-2H3;1-7,10H2,(H,11,12).
What are the key properties of 2-[1-(aminomethyl)cyclohexyl]acetic acid;2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one?
2-[1-(aminomethyl)cyclohexyl]acetic acid;2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one has a molecular weight of 550.74 g/mol, XLogP of 5.73, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(aminomethyl)cyclohexyl]acetic acid;2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one is sourced from PubChem (CID 11341853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).