anthracen-9-yl-[4-[(2-methylquinolin-6-yl)methyl]piperidin-1-yl]methanone

C31H28N2O — CID 45100494

IUPACanthracen-9-yl-[4-[(2-methylquinolin-6-yl)methyl]piperidin-1-yl]methanone
SMILESCc1ccc2cc(CC3CCN(C(=O)c4c5ccccc5cc5ccccc45)CC3)ccc2n1
InChIInChI=1S/C31H28N2O/c1-21-10-12-26-19-23(11-13-29(26)32-21)18-22-14-16-33(17-15-22)31(34)30-27-8-4-2-6-24(27)20-25-7-3-5-9-28(25)30/h2-13,19-20,22H,14-18H2,1H3
InChIKeyFVPWEZQBGAOBRM-UHFFFAOYSA-N
MW444.58 g/mol
LogP6.94
Rot. Bonds3

About anthracen-9-yl-[4-[(2-methylquinolin-6-yl)methyl]piperidin-1-yl]methanone

anthracen-9-yl-[4-[(2-methylquinolin-6-yl)methyl]piperidin-1-yl]methanone (PubChem CID 45100494) has the molecular formula C31H28N2O and a molecular weight of 444.58 g/mol. Its IUPAC name is anthracen-9-yl-[4-[(2-methylquinolin-6-yl)methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Nameanthracen-9-yl-[4-[(2-methylquinolin-6-yl)methyl]piperidin-1-yl]methanone
PubChem CID45100494
Molecular FormulaC31H28N2O
Molecular Weight444.58 g/mol
Exact Mass444.22
IUPAC Nameanthracen-9-yl-[4-[(2-methylquinolin-6-yl)methyl]piperidin-1-yl]methanone
SMILESCc1ccc2cc(CC3CCN(C(=O)c4c5ccccc5cc5ccccc45)CC3)ccc2n1
InChIInChI=1S/C31H28N2O/c1-21-10-12-26-19-23(11-13-29(26)32-21)18-22-14-16-33(17-15-22)31(34)30-27-8-4-2-6-24(27)20-25-7-3-5-9-28(25)30/h2-13,19-20,22H,14-18H2,1H3
InChIKeyFVPWEZQBGAOBRM-UHFFFAOYSA-N
XLogP6.94
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.58
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze anthracen-9-yl-[4-[(2-methylquinolin-6-yl)methyl]piperidin-1-yl]methanone with MolForge

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Related Compounds

SB 222200
CID 6604009
((2R,4S)-2-Benzyl-4-((quinolin-4-ylmethyl)amino)piperidin-1-yl)(3,5-dimethylphenyl)methanone
CID 9869033
Flavanthrone
CID 68059
2-phenyl-N-(1-phenylethyl)quinoline-4-carboxamide
CID 2849628
Rosettacin
CID 24813913
Pyridine amide, 33
CID 44237007
N-[(1S)-1-cyclohexylethyl]-2-phenyl-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]quinoline-4-carboxamide
CID 9830361
N-[(1S)-1-cyclohexylethyl]-2-phenyl-3-[(4-propan-2-ylpiperazin-1-yl)methyl]quinoline-4-carboxamide
CID 9872857
1,6-Dimethyl-5-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-3,4-dihydroquinolin-2-one
CID 24804774
6-Isoquinolin-4-yl-1-methyl-3,4-dihydroquinolin-2(1H)-one
CID 25147691
N-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentyl]acridine-9-carboxamide
CID 155521926
Cambridge id 7007502
CID 753478

Frequently Asked Questions

What is the IUPAC name of anthracen-9-yl-[4-[(2-methylquinolin-6-yl)methyl]piperidin-1-yl]methanone?
The IUPAC name of anthracen-9-yl-[4-[(2-methylquinolin-6-yl)methyl]piperidin-1-yl]methanone (CID 45100494) is anthracen-9-yl-[4-[(2-methylquinolin-6-yl)methyl]piperidin-1-yl]methanone.
What is the SMILES notation for anthracen-9-yl-[4-[(2-methylquinolin-6-yl)methyl]piperidin-1-yl]methanone?
The canonical SMILES for anthracen-9-yl-[4-[(2-methylquinolin-6-yl)methyl]piperidin-1-yl]methanone is Cc1ccc2cc(CC3CCN(C(=O)c4c5ccccc5cc5ccccc45)CC3)ccc2n1.
What is the InChIKey of anthracen-9-yl-[4-[(2-methylquinolin-6-yl)methyl]piperidin-1-yl]methanone?
The InChIKey is FVPWEZQBGAOBRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O/c1-21-10-12-26-19-23(11-13-29(26)32-21)18-22-14-16-33(17-15-22)31(34)30-27-8-4-2-6-24(27)20-25-7-3-5-9-28(25)30/h2-13,19-20,22H,14-18H2,1H3.
What are the key properties of anthracen-9-yl-[4-[(2-methylquinolin-6-yl)methyl]piperidin-1-yl]methanone?
anthracen-9-yl-[4-[(2-methylquinolin-6-yl)methyl]piperidin-1-yl]methanone has a molecular weight of 444.58 g/mol, XLogP of 6.94, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for anthracen-9-yl-[4-[(2-methylquinolin-6-yl)methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 45100494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).