1-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]-N-[(2S)-3-oxobutan-2-yl]cyclopentane-1-carboxamide

C29H38N2O2 — CID 118566236

IUPAC1-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]-N-[(2S)-3-oxobutan-2-yl]cyclopentane-1-carboxamide
SMILESCC(=O)[C@H](C)NC(=O)C1(c2ccc(-c3ccc(CCN4CCC[C@H]4C)cc3)cc2)CCCC1
InChIInChI=1S/C29H38N2O2/c1-21-7-6-19-31(21)20-16-24-8-10-25(11-9-24)26-12-14-27(15-13-26)29(17-4-5-18-29)28(33)30-22(2)23(3)32/h8-15,21-22H,4-7,16-20H2,1-3H3,(H,30,33)/t21-,22+/m1/s1
InChIKeyXLUIKWDRVYESRF-YADHBBJMSA-N
MW446.64 g/mol
LogP5.29
Rot. Bonds8

About 1-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]-N-[(2S)-3-oxobutan-2-yl]cyclopentane-1-carboxamide

1-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]-N-[(2S)-3-oxobutan-2-yl]cyclopentane-1-carboxamide (PubChem CID 118566236) has the molecular formula C29H38N2O2 and a molecular weight of 446.64 g/mol. Its IUPAC name is 1-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]-N-[(2S)-3-oxobutan-2-yl]cyclopentane-1-carboxamide.

Molecular Properties

Compound Name1-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]-N-[(2S)-3-oxobutan-2-yl]cyclopentane-1-carboxamide
PubChem CID118566236
Molecular FormulaC29H38N2O2
Molecular Weight446.64 g/mol
Exact Mass446.29
IUPAC Name1-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]-N-[(2S)-3-oxobutan-2-yl]cyclopentane-1-carboxamide
SMILESCC(=O)[C@H](C)NC(=O)C1(c2ccc(-c3ccc(CCN4CCC[C@H]4C)cc3)cc2)CCCC1
InChIInChI=1S/C29H38N2O2/c1-21-7-6-19-31(21)20-16-24-8-10-25(11-9-24)26-12-14-27(15-13-26)29(17-4-5-18-29)28(33)30-22(2)23(3)32/h8-15,21-22H,4-7,16-20H2,1-3H3,(H,30,33)/t21-,22+/m1/s1
InChIKeyXLUIKWDRVYESRF-YADHBBJMSA-N
XLogP5.29
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.64
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]-N-[(2S)-3-oxobutan-2-yl]cyclopentane-1-carboxamide?
The IUPAC name of 1-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]-N-[(2S)-3-oxobutan-2-yl]cyclopentane-1-carboxamide (CID 118566236) is 1-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]-N-[(2S)-3-oxobutan-2-yl]cyclopentane-1-carboxamide.
What is the SMILES notation for 1-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]-N-[(2S)-3-oxobutan-2-yl]cyclopentane-1-carboxamide?
The canonical SMILES for 1-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]-N-[(2S)-3-oxobutan-2-yl]cyclopentane-1-carboxamide is CC(=O)[C@H](C)NC(=O)C1(c2ccc(-c3ccc(CCN4CCC[C@H]4C)cc3)cc2)CCCC1.
What is the InChIKey of 1-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]-N-[(2S)-3-oxobutan-2-yl]cyclopentane-1-carboxamide?
The InChIKey is XLUIKWDRVYESRF-YADHBBJMSA-N. The full InChI is InChI=1S/C29H38N2O2/c1-21-7-6-19-31(21)20-16-24-8-10-25(11-9-24)26-12-14-27(15-13-26)29(17-4-5-18-29)28(33)30-22(2)23(3)32/h8-15,21-22H,4-7,16-20H2,1-3H3,(H,30,33)/t21-,22+/m1/s1.
What are the key properties of 1-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]-N-[(2S)-3-oxobutan-2-yl]cyclopentane-1-carboxamide?
1-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]-N-[(2S)-3-oxobutan-2-yl]cyclopentane-1-carboxamide has a molecular weight of 446.64 g/mol, XLogP of 5.29, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]-N-[(2S)-3-oxobutan-2-yl]cyclopentane-1-carboxamide is sourced from PubChem (CID 118566236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).