N-(anthracen-9-ylmethyl)-1-(2-bicyclo[2.2.1]heptanyl)-N-methyl-5-oxopyrrolidine-3-carboxamide

C28H30N2O2 — CID 23647180

IUPACN-(anthracen-9-ylmethyl)-1-(2-bicyclo[2.2.1]heptanyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
SMILESCN(Cc1c2ccccc2cc2ccccc12)C(=O)C1CC(=O)N(C2CC3CCC2C3)C1
InChIInChI=1S/C28H30N2O2/c1-29(17-25-23-8-4-2-6-19(23)14-20-7-3-5-9-24(20)25)28(32)22-15-27(31)30(16-22)26-13-18-10-11-21(26)12-18/h2-9,14,18,21-22,26H,10-13,15-17H2,1H3
InChIKeyTWMYBOAPLPGDEW-UHFFFAOYSA-N
MW426.56 g/mol
LogP4.99
Rot. Bonds4

About N-(anthracen-9-ylmethyl)-1-(2-bicyclo[2.2.1]heptanyl)-N-methyl-5-oxopyrrolidine-3-carboxamide

N-(anthracen-9-ylmethyl)-1-(2-bicyclo[2.2.1]heptanyl)-N-methyl-5-oxopyrrolidine-3-carboxamide (PubChem CID 23647180) has the molecular formula C28H30N2O2 and a molecular weight of 426.56 g/mol. Its IUPAC name is N-(anthracen-9-ylmethyl)-1-(2-bicyclo[2.2.1]heptanyl)-N-methyl-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-(anthracen-9-ylmethyl)-1-(2-bicyclo[2.2.1]heptanyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
PubChem CID23647180
Molecular FormulaC28H30N2O2
Molecular Weight426.56 g/mol
Exact Mass426.23
IUPAC NameN-(anthracen-9-ylmethyl)-1-(2-bicyclo[2.2.1]heptanyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
SMILESCN(Cc1c2ccccc2cc2ccccc12)C(=O)C1CC(=O)N(C2CC3CCC2C3)C1
InChIInChI=1S/C28H30N2O2/c1-29(17-25-23-8-4-2-6-19(23)14-20-7-3-5-9-24(20)25)28(32)22-15-27(31)30(16-22)26-13-18-10-11-21(26)12-18/h2-9,14,18,21-22,26H,10-13,15-17H2,1H3
InChIKeyTWMYBOAPLPGDEW-UHFFFAOYSA-N
XLogP4.99
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(9-anthrylmethyl)-1-cyclooctyl-N-methyl-5-oxo-pyrrolidine-3-carboxamide
CID 16072550
N-(9-anthrylmethyl)-1-cycloheptyl-N-methyl-5-oxo-pyrrolidine-3-carboxamide
CID 16072552
N-(9-anthrylmethyl)-1-cyclohexyl-N-methyl-5-oxo-pyrrolidine-3-carboxamide
CID 16072553
(3R,3aS,7R,7aS)-2-benzyl-7-ethyl-3-naphthalen-2-yl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
CID 16746391
(3R,3aS,7R,7aS)-7-methyl-3-(2-naphthalenyl)-2-(phenylmethyl)-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
CID 16746425
2-benzyl-7-methyl-3-naphthalen-2-yl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
CID 24867915
N-(anthracen-9-ylmethyl)-N-methyl-5-oxo-1-(7-tricyclo[4.2.0.01,3]octanyl)pyrrolidine-3-carboxamide
CID 16077273
1-(1-adamantyl)-N-(anthracen-9-ylmethyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 44417340
N-(anthracen-9-ylmethyl)-1-(2-cyclohexylcyclohexyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 44417367
N-(anthracen-9-ylmethyl)-1-cyclopentyl-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 44417380
2-benzyl-7-ethyl-3-naphthalen-2-yl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
CID 24867939
1-{1-[(2-Methyl-1-naphthyl)methyl]piperidin-4-yl}pyrrolidin-2-one
CID 56864864

Frequently Asked Questions

What is the IUPAC name of N-(anthracen-9-ylmethyl)-1-(2-bicyclo[2.2.1]heptanyl)-N-methyl-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-(anthracen-9-ylmethyl)-1-(2-bicyclo[2.2.1]heptanyl)-N-methyl-5-oxopyrrolidine-3-carboxamide (CID 23647180) is N-(anthracen-9-ylmethyl)-1-(2-bicyclo[2.2.1]heptanyl)-N-methyl-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-(anthracen-9-ylmethyl)-1-(2-bicyclo[2.2.1]heptanyl)-N-methyl-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-(anthracen-9-ylmethyl)-1-(2-bicyclo[2.2.1]heptanyl)-N-methyl-5-oxopyrrolidine-3-carboxamide is CN(Cc1c2ccccc2cc2ccccc12)C(=O)C1CC(=O)N(C2CC3CCC2C3)C1.
What is the InChIKey of N-(anthracen-9-ylmethyl)-1-(2-bicyclo[2.2.1]heptanyl)-N-methyl-5-oxopyrrolidine-3-carboxamide?
The InChIKey is TWMYBOAPLPGDEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O2/c1-29(17-25-23-8-4-2-6-19(23)14-20-7-3-5-9-24(20)25)28(32)22-15-27(31)30(16-22)26-13-18-10-11-21(26)12-18/h2-9,14,18,21-22,26H,10-13,15-17H2,1H3.
What are the key properties of N-(anthracen-9-ylmethyl)-1-(2-bicyclo[2.2.1]heptanyl)-N-methyl-5-oxopyrrolidine-3-carboxamide?
N-(anthracen-9-ylmethyl)-1-(2-bicyclo[2.2.1]heptanyl)-N-methyl-5-oxopyrrolidine-3-carboxamide has a molecular weight of 426.56 g/mol, XLogP of 4.99, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(anthracen-9-ylmethyl)-1-(2-bicyclo[2.2.1]heptanyl)-N-methyl-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 23647180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).