1-(2-methoxy-5-methylphenyl)-4-[4-(quinolin-8-ylmethyl)piperazine-1-carbonyl]pyrrolidin-2-one

C27H30N4O3 — CID 55513636

IUPAC1-(2-methoxy-5-methylphenyl)-4-[4-(quinolin-8-ylmethyl)piperazine-1-carbonyl]pyrrolidin-2-one
SMILESCOc1ccc(C)cc1N1CC(C(=O)N2CCN(Cc3cccc4cccnc34)CC2)CC1=O
InChIInChI=1S/C27H30N4O3/c1-19-8-9-24(34-2)23(15-19)31-18-22(16-25(31)32)27(33)30-13-11-29(12-14-30)17-21-6-3-5-20-7-4-10-28-26(20)21/h3-10,15,22H,11-14,16-18H2,1-2H3
InChIKeyTXWUYILHMVPZBM-UHFFFAOYSA-N
MW458.56 g/mol
LogP3.25
Rot. Bonds5

About 1-(2-methoxy-5-methylphenyl)-4-[4-(quinolin-8-ylmethyl)piperazine-1-carbonyl]pyrrolidin-2-one

1-(2-methoxy-5-methylphenyl)-4-[4-(quinolin-8-ylmethyl)piperazine-1-carbonyl]pyrrolidin-2-one (PubChem CID 55513636) has the molecular formula C27H30N4O3 and a molecular weight of 458.56 g/mol. Its IUPAC name is 1-(2-methoxy-5-methylphenyl)-4-[4-(quinolin-8-ylmethyl)piperazine-1-carbonyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-(2-methoxy-5-methylphenyl)-4-[4-(quinolin-8-ylmethyl)piperazine-1-carbonyl]pyrrolidin-2-one
PubChem CID55513636
Molecular FormulaC27H30N4O3
Molecular Weight458.56 g/mol
Exact Mass458.23
IUPAC Name1-(2-methoxy-5-methylphenyl)-4-[4-(quinolin-8-ylmethyl)piperazine-1-carbonyl]pyrrolidin-2-one
SMILESCOc1ccc(C)cc1N1CC(C(=O)N2CCN(Cc3cccc4cccnc34)CC2)CC1=O
InChIInChI=1S/C27H30N4O3/c1-19-8-9-24(34-2)23(15-19)31-18-22(16-25(31)32)27(33)30-13-11-29(12-14-30)17-21-6-3-5-20-7-4-10-28-26(20)21/h3-10,15,22H,11-14,16-18H2,1-2H3
InChIKeyTXWUYILHMVPZBM-UHFFFAOYSA-N
XLogP3.25
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4R)-1-(2-methoxy-5-methylphenyl)-4-(piperidine-1-carbonyl)pyrrolidin-2-one
CID 41025662
(3S)-1-(2-methoxy-5-methylphenyl)-5-oxo-N-quinolin-8-ylpyrrolidine-3-carboxamide
CID 9107582
1-(2-methoxy-5-methylphenyl)-4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 56533694
2-[4-[1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 55438771
ethyl 4-(5-oxo-1-quinolin-8-ylpyrrolidine-3-carbonyl)piperazine-1-carboxylate
CID 113190556
1-(2-methoxy-5-methylphenyl)-4-(piperazine-1-carbonyl)pyrrolidin-2-one
CID 119401734
(3,5-dimethoxy-4-methylphenyl)-[4-(quinolin-8-ylmethyl)piperazin-1-yl]methanone
CID 55512963
4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1-(2-methoxy-5-methylphenyl)pyrrolidin-2-one
CID 17191849
1-(2-methoxy-5-methylphenyl)-4-[4-(methylamino)piperidine-1-carbonyl]pyrrolidin-2-one
CID 119561638
1-(2-methoxy-5-methylphenyl)-N-[2-(morpholin-4-ylmethyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 55900330
1-(2-methoxy-5-methylphenyl)-N-(3-methoxy-2-pyridinyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 71910619
1-(4-methoxyphenyl)-4-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]pyrrolidin-2-one
CID 55567255

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-5-methylphenyl)-4-[4-(quinolin-8-ylmethyl)piperazine-1-carbonyl]pyrrolidin-2-one?
The IUPAC name of 1-(2-methoxy-5-methylphenyl)-4-[4-(quinolin-8-ylmethyl)piperazine-1-carbonyl]pyrrolidin-2-one (CID 55513636) is 1-(2-methoxy-5-methylphenyl)-4-[4-(quinolin-8-ylmethyl)piperazine-1-carbonyl]pyrrolidin-2-one.
What is the SMILES notation for 1-(2-methoxy-5-methylphenyl)-4-[4-(quinolin-8-ylmethyl)piperazine-1-carbonyl]pyrrolidin-2-one?
The canonical SMILES for 1-(2-methoxy-5-methylphenyl)-4-[4-(quinolin-8-ylmethyl)piperazine-1-carbonyl]pyrrolidin-2-one is COc1ccc(C)cc1N1CC(C(=O)N2CCN(Cc3cccc4cccnc34)CC2)CC1=O.
What is the InChIKey of 1-(2-methoxy-5-methylphenyl)-4-[4-(quinolin-8-ylmethyl)piperazine-1-carbonyl]pyrrolidin-2-one?
The InChIKey is TXWUYILHMVPZBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3/c1-19-8-9-24(34-2)23(15-19)31-18-22(16-25(31)32)27(33)30-13-11-29(12-14-30)17-21-6-3-5-20-7-4-10-28-26(20)21/h3-10,15,22H,11-14,16-18H2,1-2H3.
What are the key properties of 1-(2-methoxy-5-methylphenyl)-4-[4-(quinolin-8-ylmethyl)piperazine-1-carbonyl]pyrrolidin-2-one?
1-(2-methoxy-5-methylphenyl)-4-[4-(quinolin-8-ylmethyl)piperazine-1-carbonyl]pyrrolidin-2-one has a molecular weight of 458.56 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-5-methylphenyl)-4-[4-(quinolin-8-ylmethyl)piperazine-1-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 55513636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).