3-[4-methyl-3-oxo-2-[(2-phenylphenyl)methyl]piperazine-1-carbonyl]-1,5,6,7-tetrahydrocyclopenta[b]pyridin-2-one

C27H27N3O3 — CID 110088240

IUPAC3-[4-methyl-3-oxo-2-[(2-phenylphenyl)methyl]piperazine-1-carbonyl]-1,5,6,7-tetrahydrocyclopenta[b]pyridin-2-one
SMILESCN1CCN(C(=O)c2cc3c([nH]c2=O)CCC3)C(Cc2ccccc2-c2ccccc2)C1=O
InChIInChI=1S/C27H27N3O3/c1-29-14-15-30(26(32)22-16-20-11-7-13-23(20)28-25(22)31)24(27(29)33)17-19-10-5-6-12-21(19)18-8-3-2-4-9-18/h2-6,8-10,12,16,24H,7,11,13-15,17H2,1H3,(H,28,31)
InChIKeyGDLBYAQBCISEKX-UHFFFAOYSA-N
MW441.53 g/mol
LogP3.06
Rot. Bonds4

About 3-[4-methyl-3-oxo-2-[(2-phenylphenyl)methyl]piperazine-1-carbonyl]-1,5,6,7-tetrahydrocyclopenta[b]pyridin-2-one

3-[4-methyl-3-oxo-2-[(2-phenylphenyl)methyl]piperazine-1-carbonyl]-1,5,6,7-tetrahydrocyclopenta[b]pyridin-2-one (PubChem CID 110088240) has the molecular formula C27H27N3O3 and a molecular weight of 441.53 g/mol. Its IUPAC name is 3-[4-methyl-3-oxo-2-[(2-phenylphenyl)methyl]piperazine-1-carbonyl]-1,5,6,7-tetrahydrocyclopenta[b]pyridin-2-one.

Molecular Properties

Compound Name3-[4-methyl-3-oxo-2-[(2-phenylphenyl)methyl]piperazine-1-carbonyl]-1,5,6,7-tetrahydrocyclopenta[b]pyridin-2-one
PubChem CID110088240
Molecular FormulaC27H27N3O3
Molecular Weight441.53 g/mol
Exact Mass441.21
IUPAC Name3-[4-methyl-3-oxo-2-[(2-phenylphenyl)methyl]piperazine-1-carbonyl]-1,5,6,7-tetrahydrocyclopenta[b]pyridin-2-one
SMILESCN1CCN(C(=O)c2cc3c([nH]c2=O)CCC3)C(Cc2ccccc2-c2ccccc2)C1=O
InChIInChI=1S/C27H27N3O3/c1-29-14-15-30(26(32)22-16-20-11-7-13-23(20)28-25(22)31)24(27(29)33)17-19-10-5-6-12-21(19)18-8-3-2-4-9-18/h2-6,8-10,12,16,24H,7,11,13-15,17H2,1H3,(H,28,31)
InChIKeyGDLBYAQBCISEKX-UHFFFAOYSA-N
XLogP3.06
TPSA73.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-methyl-3-oxo-2-[(2-phenylphenyl)methyl]piperazine-1-carbonyl]-1,5,6,7-tetrahydrocyclopenta[b]pyridin-2-one?
The IUPAC name of 3-[4-methyl-3-oxo-2-[(2-phenylphenyl)methyl]piperazine-1-carbonyl]-1,5,6,7-tetrahydrocyclopenta[b]pyridin-2-one (CID 110088240) is 3-[4-methyl-3-oxo-2-[(2-phenylphenyl)methyl]piperazine-1-carbonyl]-1,5,6,7-tetrahydrocyclopenta[b]pyridin-2-one.
What is the SMILES notation for 3-[4-methyl-3-oxo-2-[(2-phenylphenyl)methyl]piperazine-1-carbonyl]-1,5,6,7-tetrahydrocyclopenta[b]pyridin-2-one?
The canonical SMILES for 3-[4-methyl-3-oxo-2-[(2-phenylphenyl)methyl]piperazine-1-carbonyl]-1,5,6,7-tetrahydrocyclopenta[b]pyridin-2-one is CN1CCN(C(=O)c2cc3c([nH]c2=O)CCC3)C(Cc2ccccc2-c2ccccc2)C1=O.
What is the InChIKey of 3-[4-methyl-3-oxo-2-[(2-phenylphenyl)methyl]piperazine-1-carbonyl]-1,5,6,7-tetrahydrocyclopenta[b]pyridin-2-one?
The InChIKey is GDLBYAQBCISEKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3/c1-29-14-15-30(26(32)22-16-20-11-7-13-23(20)28-25(22)31)24(27(29)33)17-19-10-5-6-12-21(19)18-8-3-2-4-9-18/h2-6,8-10,12,16,24H,7,11,13-15,17H2,1H3,(H,28,31).
What are the key properties of 3-[4-methyl-3-oxo-2-[(2-phenylphenyl)methyl]piperazine-1-carbonyl]-1,5,6,7-tetrahydrocyclopenta[b]pyridin-2-one?
3-[4-methyl-3-oxo-2-[(2-phenylphenyl)methyl]piperazine-1-carbonyl]-1,5,6,7-tetrahydrocyclopenta[b]pyridin-2-one has a molecular weight of 441.53 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methyl-3-oxo-2-[(2-phenylphenyl)methyl]piperazine-1-carbonyl]-1,5,6,7-tetrahydrocyclopenta[b]pyridin-2-one is sourced from PubChem (CID 110088240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).