3-[2,2-dimethyl-4-(5-phenylmethoxy-2-pyridinyl)piperazin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one

C30H36N4O2 — CID 129030980

IUPAC3-[2,2-dimethyl-4-(5-phenylmethoxy-2-pyridinyl)piperazin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one
SMILESCc1ccc(CN2CCC(N3CCN(c4ccc(OCc5ccccc5)cn4)CC3(C)C)C2=O)cc1
InChIInChI=1S/C30H36N4O2/c1-23-9-11-24(12-10-23)20-32-16-15-27(29(32)35)34-18-17-33(22-30(34,2)3)28-14-13-26(19-31-28)36-21-25-7-5-4-6-8-25/h4-14,19,27H,15-18,20-22H2,1-3H3
InChIKeyVZJMAYAPSQVMKE-UHFFFAOYSA-N
MW484.64 g/mol
LogP4.67
Rot. Bonds7

About 3-[2,2-dimethyl-4-(5-phenylmethoxy-2-pyridinyl)piperazin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one

3-[2,2-dimethyl-4-(5-phenylmethoxy-2-pyridinyl)piperazin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one (PubChem CID 129030980) has the molecular formula C30H36N4O2 and a molecular weight of 484.64 g/mol. Its IUPAC name is 3-[2,2-dimethyl-4-(5-phenylmethoxy-2-pyridinyl)piperazin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name3-[2,2-dimethyl-4-(5-phenylmethoxy-2-pyridinyl)piperazin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one
PubChem CID129030980
Molecular FormulaC30H36N4O2
Molecular Weight484.64 g/mol
Exact Mass484.28
IUPAC Name3-[2,2-dimethyl-4-(5-phenylmethoxy-2-pyridinyl)piperazin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one
SMILESCc1ccc(CN2CCC(N3CCN(c4ccc(OCc5ccccc5)cn4)CC3(C)C)C2=O)cc1
InChIInChI=1S/C30H36N4O2/c1-23-9-11-24(12-10-23)20-32-16-15-27(29(32)35)34-18-17-33(22-30(34,2)3)28-14-13-26(19-31-28)36-21-25-7-5-4-6-8-25/h4-14,19,27H,15-18,20-22H2,1-3H3
InChIKeyVZJMAYAPSQVMKE-UHFFFAOYSA-N
XLogP4.67
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.64
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2,2-dimethyl-4-(5-phenylmethoxy-2-pyridinyl)piperazin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one?
The IUPAC name of 3-[2,2-dimethyl-4-(5-phenylmethoxy-2-pyridinyl)piperazin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one (CID 129030980) is 3-[2,2-dimethyl-4-(5-phenylmethoxy-2-pyridinyl)piperazin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one.
What is the SMILES notation for 3-[2,2-dimethyl-4-(5-phenylmethoxy-2-pyridinyl)piperazin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one?
The canonical SMILES for 3-[2,2-dimethyl-4-(5-phenylmethoxy-2-pyridinyl)piperazin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one is Cc1ccc(CN2CCC(N3CCN(c4ccc(OCc5ccccc5)cn4)CC3(C)C)C2=O)cc1.
What is the InChIKey of 3-[2,2-dimethyl-4-(5-phenylmethoxy-2-pyridinyl)piperazin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one?
The InChIKey is VZJMAYAPSQVMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O2/c1-23-9-11-24(12-10-23)20-32-16-15-27(29(32)35)34-18-17-33(22-30(34,2)3)28-14-13-26(19-31-28)36-21-25-7-5-4-6-8-25/h4-14,19,27H,15-18,20-22H2,1-3H3.
What are the key properties of 3-[2,2-dimethyl-4-(5-phenylmethoxy-2-pyridinyl)piperazin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one?
3-[2,2-dimethyl-4-(5-phenylmethoxy-2-pyridinyl)piperazin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one has a molecular weight of 484.64 g/mol, XLogP of 4.67, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,2-dimethyl-4-(5-phenylmethoxy-2-pyridinyl)piperazin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 129030980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).