3-[(4-methylcyclohepta-1,2,4,6-tetraen-1-yl)methyl]-1-(2-phenylethyl)pyrrolidin-2-one

C21H23NO — CID 143132409

IUPAC3-[(4-methylcyclohepta-1,2,4,6-tetraen-1-yl)methyl]-1-(2-phenylethyl)pyrrolidin-2-one
SMILESCC1=CC=CC(CC2CCN(CCc3ccccc3)C2=O)=C=C1
InChIInChI=1S/C21H23NO/c1-17-6-5-9-19(11-10-17)16-20-13-15-22(21(20)23)14-12-18-7-3-2-4-8-18/h2-10,20H,12-16H2,1H3
InChIKeyPNSRYIZXBUZPFD-UHFFFAOYSA-N
MW305.42 g/mol
LogP4.07
Rot. Bonds5

About 3-[(4-methylcyclohepta-1,2,4,6-tetraen-1-yl)methyl]-1-(2-phenylethyl)pyrrolidin-2-one

3-[(4-methylcyclohepta-1,2,4,6-tetraen-1-yl)methyl]-1-(2-phenylethyl)pyrrolidin-2-one (PubChem CID 143132409) has the molecular formula C21H23NO and a molecular weight of 305.42 g/mol. Its IUPAC name is 3-[(4-methylcyclohepta-1,2,4,6-tetraen-1-yl)methyl]-1-(2-phenylethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-[(4-methylcyclohepta-1,2,4,6-tetraen-1-yl)methyl]-1-(2-phenylethyl)pyrrolidin-2-one
PubChem CID143132409
Molecular FormulaC21H23NO
Molecular Weight305.42 g/mol
Exact Mass305.18
IUPAC Name3-[(4-methylcyclohepta-1,2,4,6-tetraen-1-yl)methyl]-1-(2-phenylethyl)pyrrolidin-2-one
SMILESCC1=CC=CC(CC2CCN(CCc3ccccc3)C2=O)=C=C1
InChIInChI=1S/C21H23NO/c1-17-6-5-9-19(11-10-17)16-20-13-15-22(21(20)23)14-12-18-7-3-2-4-8-18/h2-10,20H,12-16H2,1H3
InChIKeyPNSRYIZXBUZPFD-UHFFFAOYSA-N
XLogP4.07
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylcyclohepta-1,2,4,6-tetraen-1-yl)methyl]-1-(2-phenylethyl)pyrrolidin-2-one?
The IUPAC name of 3-[(4-methylcyclohepta-1,2,4,6-tetraen-1-yl)methyl]-1-(2-phenylethyl)pyrrolidin-2-one (CID 143132409) is 3-[(4-methylcyclohepta-1,2,4,6-tetraen-1-yl)methyl]-1-(2-phenylethyl)pyrrolidin-2-one.
What is the SMILES notation for 3-[(4-methylcyclohepta-1,2,4,6-tetraen-1-yl)methyl]-1-(2-phenylethyl)pyrrolidin-2-one?
The canonical SMILES for 3-[(4-methylcyclohepta-1,2,4,6-tetraen-1-yl)methyl]-1-(2-phenylethyl)pyrrolidin-2-one is CC1=CC=CC(CC2CCN(CCc3ccccc3)C2=O)=C=C1.
What is the InChIKey of 3-[(4-methylcyclohepta-1,2,4,6-tetraen-1-yl)methyl]-1-(2-phenylethyl)pyrrolidin-2-one?
The InChIKey is PNSRYIZXBUZPFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO/c1-17-6-5-9-19(11-10-17)16-20-13-15-22(21(20)23)14-12-18-7-3-2-4-8-18/h2-10,20H,12-16H2,1H3.
What are the key properties of 3-[(4-methylcyclohepta-1,2,4,6-tetraen-1-yl)methyl]-1-(2-phenylethyl)pyrrolidin-2-one?
3-[(4-methylcyclohepta-1,2,4,6-tetraen-1-yl)methyl]-1-(2-phenylethyl)pyrrolidin-2-one has a molecular weight of 305.42 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylcyclohepta-1,2,4,6-tetraen-1-yl)methyl]-1-(2-phenylethyl)pyrrolidin-2-one is sourced from PubChem (CID 143132409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).