benzyl 4-(9,10-dioxoanthracen-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate

C27H21NO4 — CID 154697566

IUPACbenzyl 4-(9,10-dioxoanthracen-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESO=C1c2ccccc2C(=O)c2c1cccc2C1=CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C27H21NO4/c29-25-21-9-4-5-10-22(21)26(30)24-20(11-6-12-23(24)25)19-13-15-28(16-14-19)27(31)32-17-18-7-2-1-3-8-18/h1-13H,14-17H2
InChIKeyMFDCBCXPOJIVAP-UHFFFAOYSA-N
MW423.47 g/mol
LogP4.89
Rot. Bonds3

About benzyl 4-(9,10-dioxoanthracen-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate

benzyl 4-(9,10-dioxoanthracen-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 154697566) has the molecular formula C27H21NO4 and a molecular weight of 423.47 g/mol. Its IUPAC name is benzyl 4-(9,10-dioxoanthracen-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(9,10-dioxoanthracen-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID154697566
Molecular FormulaC27H21NO4
Molecular Weight423.47 g/mol
Exact Mass423.15
IUPAC Namebenzyl 4-(9,10-dioxoanthracen-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESO=C1c2ccccc2C(=O)c2c1cccc2C1=CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C27H21NO4/c29-25-21-9-4-5-10-22(21)26(30)24-20(11-6-12-23(24)25)19-13-15-28(16-14-19)27(31)32-17-18-7-2-1-3-8-18/h1-13H,14-17H2
InChIKeyMFDCBCXPOJIVAP-UHFFFAOYSA-N
XLogP4.89
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

10-(dimethylamino)-9-methyl-10H-phenaleno[1,2-b]pyran-7-one
CID 2908173
[1-(3-Phenylpropanoyl)piperidin-4-yl]methyl 2-phenylbenzoate
CID 57390841
benzyl 4-[10-hydroxy-9-oxo-10-(trifluoromethyl)anthracen-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 154697570
Methyl 5-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-2-phenylbenzoate
CID 10715253
N,N-diethyl-1-[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]naphthalene-2-carboxamide
CID 71059182
(9,10-Dioxo-9,10-dihydro-2-anthracenyl)methyl 4-(((benzyloxy)carbonyl)amino)butanoate
CID 353872
(1-Benzoyloxy-2-naphthalen-2-ylethyl) 4-(4-fluorophenyl)piperidine-1-carboxylate
CID 22126794
Tert-butyl 4-(4-{3-(ethoxycarbonyl)-6-[4-(trifluoromethyl)phenyl]-1-naphthyl}phenyl)piperidine-1-carboxylate
CID 68447311
1-fluorobutyl (3R,4R)-4-[3-(3-ethoxycarbonylphenyl)phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
CID 69620531
1-fluorobutyl (3R,4R)-4-[3-(4-ethoxycarbonylphenyl)phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
CID 69620536
Butyl 4-(4-{3-(ethoxycarbonyl)-6-[4-(trifluoromethyl)phenyl]-1-naphthyl}phenyl)piperidine-1-carboxylate
CID 86648057
ethyl 4-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate
CID 139406893

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(9,10-dioxoanthracen-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of benzyl 4-(9,10-dioxoanthracen-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 154697566) is benzyl 4-(9,10-dioxoanthracen-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for benzyl 4-(9,10-dioxoanthracen-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for benzyl 4-(9,10-dioxoanthracen-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate is O=C1c2ccccc2C(=O)c2c1cccc2C1=CCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 4-(9,10-dioxoanthracen-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is MFDCBCXPOJIVAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21NO4/c29-25-21-9-4-5-10-22(21)26(30)24-20(11-6-12-23(24)25)19-13-15-28(16-14-19)27(31)32-17-18-7-2-1-3-8-18/h1-13H,14-17H2.
What are the key properties of benzyl 4-(9,10-dioxoanthracen-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
benzyl 4-(9,10-dioxoanthracen-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 423.47 g/mol, XLogP of 4.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(9,10-dioxoanthracen-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 154697566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).