2-[4-[2-(4-cyclohexylphenyl)-3-[4-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]phenyl]cyclopropyl]phenyl]-1-[(2S)-pyrrolidin-2-yl]ethanone

C39H46N2O2 — CID 162164482

IUPAC2-[4-[2-(4-cyclohexylphenyl)-3-[4-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]phenyl]cyclopropyl]phenyl]-1-[(2S)-pyrrolidin-2-yl]ethanone
SMILESO=C(Cc1ccc(C2C(c3ccc(CC(=O)[C@@H]4CCCN4)cc3)C2c2ccc(C3CCCCC3)cc2)cc1)[C@@H]1CCCN1
InChIInChI=1S/C39H46N2O2/c42-35(33-8-4-22-40-33)24-26-10-14-30(15-11-26)37-38(31-16-12-27(13-17-31)25-36(43)34-9-5-23-41-34)39(37)32-20-18-29(19-21-32)28-6-2-1-3-7-28/h10-21,28,33-34,37-41H,1-9,22-25H2/t33-,34-,37?,38?,39?/m0/s1
InChIKeyZMYAKKDJJDQDHB-XSNRUTRPSA-N
MW574.81 g/mol
LogP7.13
Rot. Bonds10

About 2-[4-[2-(4-cyclohexylphenyl)-3-[4-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]phenyl]cyclopropyl]phenyl]-1-[(2S)-pyrrolidin-2-yl]ethanone

2-[4-[2-(4-cyclohexylphenyl)-3-[4-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]phenyl]cyclopropyl]phenyl]-1-[(2S)-pyrrolidin-2-yl]ethanone (PubChem CID 162164482) has the molecular formula C39H46N2O2 and a molecular weight of 574.81 g/mol. Its IUPAC name is 2-[4-[2-(4-cyclohexylphenyl)-3-[4-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]phenyl]cyclopropyl]phenyl]-1-[(2S)-pyrrolidin-2-yl]ethanone.

Molecular Properties

Compound Name2-[4-[2-(4-cyclohexylphenyl)-3-[4-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]phenyl]cyclopropyl]phenyl]-1-[(2S)-pyrrolidin-2-yl]ethanone
PubChem CID162164482
Molecular FormulaC39H46N2O2
Molecular Weight574.81 g/mol
Exact Mass574.36
IUPAC Name2-[4-[2-(4-cyclohexylphenyl)-3-[4-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]phenyl]cyclopropyl]phenyl]-1-[(2S)-pyrrolidin-2-yl]ethanone
SMILESO=C(Cc1ccc(C2C(c3ccc(CC(=O)[C@@H]4CCCN4)cc3)C2c2ccc(C3CCCCC3)cc2)cc1)[C@@H]1CCCN1
InChIInChI=1S/C39H46N2O2/c42-35(33-8-4-22-40-33)24-26-10-14-30(15-11-26)37-38(31-16-12-27(13-17-31)25-36(43)34-9-5-23-41-34)39(37)32-20-18-29(19-21-32)28-6-2-1-3-7-28/h10-21,28,33-34,37-41H,1-9,22-25H2/t33-,34-,37?,38?,39?/m0/s1
InChIKeyZMYAKKDJJDQDHB-XSNRUTRPSA-N
XLogP7.13
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.81
LogP ≤ 57.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[4-[2-(4-cyclohexylphenyl)-3-[4-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]phenyl]cyclopropyl]phenyl]-1-[(2S)-pyrrolidin-2-yl]ethanone with MolForge

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Related Compounds

2-(4-ethylphenyl)-1-piperidin-2-ylethanone
CID 116547776
2-(4-cycloheptylphenyl)acetic acid
CID 21484425
1-piperidin-2-yl-2-(4-propan-2-ylphenyl)ethanone
CID 116547889
2-[4-(2-methylpropyl)phenyl]-1-[(2S)-pyrrolidin-2-yl]ethanone
CID 147204256
methyl 2-(4-cycloheptylphenyl)acetate
CID 54417181
1-(azepan-2-yl)-2-(3-fluorophenyl)ethanone
CID 116582471
2-(2-amino-4-pyridinyl)-1-pyrrolidin-2-ylethanone
CID 116547431
2-(2-amino-4-pyridinyl)-1-piperidin-2-ylethanone
CID 116547813
2-(3-bromophenyl)-1-piperidin-2-ylethanone
CID 116547857
2-(4-aminophenyl)-1-cyclohexylethanone
CID 116549419
1-(azepan-2-yl)-2-(2,6-difluorophenyl)ethanone
CID 114935433
1-(azepan-2-yl)-2-(3-methoxyphenyl)ethanone
CID 116582555

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-cyclohexylphenyl)-3-[4-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]phenyl]cyclopropyl]phenyl]-1-[(2S)-pyrrolidin-2-yl]ethanone?
The IUPAC name of 2-[4-[2-(4-cyclohexylphenyl)-3-[4-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]phenyl]cyclopropyl]phenyl]-1-[(2S)-pyrrolidin-2-yl]ethanone (CID 162164482) is 2-[4-[2-(4-cyclohexylphenyl)-3-[4-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]phenyl]cyclopropyl]phenyl]-1-[(2S)-pyrrolidin-2-yl]ethanone.
What is the SMILES notation for 2-[4-[2-(4-cyclohexylphenyl)-3-[4-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]phenyl]cyclopropyl]phenyl]-1-[(2S)-pyrrolidin-2-yl]ethanone?
The canonical SMILES for 2-[4-[2-(4-cyclohexylphenyl)-3-[4-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]phenyl]cyclopropyl]phenyl]-1-[(2S)-pyrrolidin-2-yl]ethanone is O=C(Cc1ccc(C2C(c3ccc(CC(=O)[C@@H]4CCCN4)cc3)C2c2ccc(C3CCCCC3)cc2)cc1)[C@@H]1CCCN1.
What is the InChIKey of 2-[4-[2-(4-cyclohexylphenyl)-3-[4-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]phenyl]cyclopropyl]phenyl]-1-[(2S)-pyrrolidin-2-yl]ethanone?
The InChIKey is ZMYAKKDJJDQDHB-XSNRUTRPSA-N. The full InChI is InChI=1S/C39H46N2O2/c42-35(33-8-4-22-40-33)24-26-10-14-30(15-11-26)37-38(31-16-12-27(13-17-31)25-36(43)34-9-5-23-41-34)39(37)32-20-18-29(19-21-32)28-6-2-1-3-7-28/h10-21,28,33-34,37-41H,1-9,22-25H2/t33-,34-,37?,38?,39?/m0/s1.
What are the key properties of 2-[4-[2-(4-cyclohexylphenyl)-3-[4-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]phenyl]cyclopropyl]phenyl]-1-[(2S)-pyrrolidin-2-yl]ethanone?
2-[4-[2-(4-cyclohexylphenyl)-3-[4-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]phenyl]cyclopropyl]phenyl]-1-[(2S)-pyrrolidin-2-yl]ethanone has a molecular weight of 574.81 g/mol, XLogP of 7.13, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-cyclohexylphenyl)-3-[4-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]phenyl]cyclopropyl]phenyl]-1-[(2S)-pyrrolidin-2-yl]ethanone is sourced from PubChem (CID 162164482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).