2-methyl-1-[4-[4-[1-(3-phenylpyrrolidine-1-carbonyl)cyclopropyl]phenyl]piperazin-1-yl]propan-1-one

C28H35N3O2 — CID 66662196

IUPAC2-methyl-1-[4-[4-[1-(3-phenylpyrrolidine-1-carbonyl)cyclopropyl]phenyl]piperazin-1-yl]propan-1-one
SMILESCC(C)C(=O)N1CCN(c2ccc(C3(C(=O)N4CCC(c5ccccc5)C4)CC3)cc2)CC1
InChIInChI=1S/C28H35N3O2/c1-21(2)26(32)30-18-16-29(17-19-30)25-10-8-24(9-11-25)28(13-14-28)27(33)31-15-12-23(20-31)22-6-4-3-5-7-22/h3-11,21,23H,12-20H2,1-2H3
InChIKeyOKACSYPNGKLQTN-UHFFFAOYSA-N
MW445.61 g/mol
LogP4.04
Rot. Bonds5

About 2-methyl-1-[4-[4-[1-(3-phenylpyrrolidine-1-carbonyl)cyclopropyl]phenyl]piperazin-1-yl]propan-1-one

2-methyl-1-[4-[4-[1-(3-phenylpyrrolidine-1-carbonyl)cyclopropyl]phenyl]piperazin-1-yl]propan-1-one (PubChem CID 66662196) has the molecular formula C28H35N3O2 and a molecular weight of 445.61 g/mol. Its IUPAC name is 2-methyl-1-[4-[4-[1-(3-phenylpyrrolidine-1-carbonyl)cyclopropyl]phenyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[4-[4-[1-(3-phenylpyrrolidine-1-carbonyl)cyclopropyl]phenyl]piperazin-1-yl]propan-1-one
PubChem CID66662196
Molecular FormulaC28H35N3O2
Molecular Weight445.61 g/mol
Exact Mass445.27
IUPAC Name2-methyl-1-[4-[4-[1-(3-phenylpyrrolidine-1-carbonyl)cyclopropyl]phenyl]piperazin-1-yl]propan-1-one
SMILESCC(C)C(=O)N1CCN(c2ccc(C3(C(=O)N4CCC(c5ccccc5)C4)CC3)cc2)CC1
InChIInChI=1S/C28H35N3O2/c1-21(2)26(32)30-18-16-29(17-19-30)25-10-8-24(9-11-25)28(13-14-28)27(33)31-15-12-23(20-31)22-6-4-3-5-7-22/h3-11,21,23H,12-20H2,1-2H3
InChIKeyOKACSYPNGKLQTN-UHFFFAOYSA-N
XLogP4.04
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.61
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-1-(3-phenylazepan-1-yl)propan-1-one
CID 90608399
[(3R)-3-hydroxypyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone
CID 66262419
(1-phenylcyclopentyl)-(4-phenylpiperazin-1-yl)methanone
CID 4048114
[4-(1-hydroxyethyl)piperidin-1-yl]-(1-phenylcyclopropyl)methanone
CID 103677890
2-bromo-1-(3-phenylpyrrolidin-1-yl)propan-1-one
CID 107905122
[3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone
CID 110259293
1-[4-phenyl-4-(4-phenylpiperidine-1-carbonyl)piperidin-1-yl]ethanone
CID 39581896
2-methyl-1-[4-[4-(3-pyridin-3-ylazetidin-1-yl)phenyl]piperidin-1-yl]propan-1-one
CID 174853959
2-methyl-N-[4-[1-(4-phenylpiperazine-1-carbonyl)cyclohexyl]phenyl]propanamide
CID 53110438
(3-chloropyrrolidin-1-yl)-(1-phenylcyclopropyl)methanone
CID 63394917
1-(3-phenylpyrrolidine-1-carbonyl)cyclopropane-1-carboxylic acid
CID 62131428
2-methoxy-1-(3-phenylpyrrolidin-1-yl)propan-1-one
CID 112687859

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-[4-[1-(3-phenylpyrrolidine-1-carbonyl)cyclopropyl]phenyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[4-[4-[1-(3-phenylpyrrolidine-1-carbonyl)cyclopropyl]phenyl]piperazin-1-yl]propan-1-one (CID 66662196) is 2-methyl-1-[4-[4-[1-(3-phenylpyrrolidine-1-carbonyl)cyclopropyl]phenyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[4-[4-[1-(3-phenylpyrrolidine-1-carbonyl)cyclopropyl]phenyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[4-[4-[1-(3-phenylpyrrolidine-1-carbonyl)cyclopropyl]phenyl]piperazin-1-yl]propan-1-one is CC(C)C(=O)N1CCN(c2ccc(C3(C(=O)N4CCC(c5ccccc5)C4)CC3)cc2)CC1.
What is the InChIKey of 2-methyl-1-[4-[4-[1-(3-phenylpyrrolidine-1-carbonyl)cyclopropyl]phenyl]piperazin-1-yl]propan-1-one?
The InChIKey is OKACSYPNGKLQTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O2/c1-21(2)26(32)30-18-16-29(17-19-30)25-10-8-24(9-11-25)28(13-14-28)27(33)31-15-12-23(20-31)22-6-4-3-5-7-22/h3-11,21,23H,12-20H2,1-2H3.
What are the key properties of 2-methyl-1-[4-[4-[1-(3-phenylpyrrolidine-1-carbonyl)cyclopropyl]phenyl]piperazin-1-yl]propan-1-one?
2-methyl-1-[4-[4-[1-(3-phenylpyrrolidine-1-carbonyl)cyclopropyl]phenyl]piperazin-1-yl]propan-1-one has a molecular weight of 445.61 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-[4-[1-(3-phenylpyrrolidine-1-carbonyl)cyclopropyl]phenyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 66662196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).