1-[[4-[4-[(1S)-1-[(2R)-2-methylpyrrolidin-1-yl]pentyl]phenyl]phenyl]methyl]piperidine

C28H40N2 — CID 57328081

IUPAC1-[[4-[4-[(1S)-1-[(2R)-2-methylpyrrolidin-1-yl]pentyl]phenyl]phenyl]methyl]piperidine
SMILESCCCC[C@@H](c1ccc(-c2ccc(CN3CCCCC3)cc2)cc1)N1CCC[C@H]1C
InChIInChI=1S/C28H40N2/c1-3-4-10-28(30-21-8-9-23(30)2)27-17-15-26(16-18-27)25-13-11-24(12-14-25)22-29-19-6-5-7-20-29/h11-18,23,28H,3-10,19-22H2,1-2H3/t23-,28+/m1/s1
InChIKeyZGPMBWMVYGOTRT-LXFBAYGMSA-N
MW404.64 g/mol
LogP7.06
Rot. Bonds8

About 1-[[4-[4-[(1S)-1-[(2R)-2-methylpyrrolidin-1-yl]pentyl]phenyl]phenyl]methyl]piperidine

1-[[4-[4-[(1S)-1-[(2R)-2-methylpyrrolidin-1-yl]pentyl]phenyl]phenyl]methyl]piperidine (PubChem CID 57328081) has the molecular formula C28H40N2 and a molecular weight of 404.64 g/mol. Its IUPAC name is 1-[[4-[4-[(1S)-1-[(2R)-2-methylpyrrolidin-1-yl]pentyl]phenyl]phenyl]methyl]piperidine.

Molecular Properties

Compound Name1-[[4-[4-[(1S)-1-[(2R)-2-methylpyrrolidin-1-yl]pentyl]phenyl]phenyl]methyl]piperidine
PubChem CID57328081
Molecular FormulaC28H40N2
Molecular Weight404.64 g/mol
Exact Mass404.32
IUPAC Name1-[[4-[4-[(1S)-1-[(2R)-2-methylpyrrolidin-1-yl]pentyl]phenyl]phenyl]methyl]piperidine
SMILESCCCC[C@@H](c1ccc(-c2ccc(CN3CCCCC3)cc2)cc1)N1CCC[C@H]1C
InChIInChI=1S/C28H40N2/c1-3-4-10-28(30-21-8-9-23(30)2)27-17-15-26(16-18-27)25-13-11-24(12-14-25)22-29-19-6-5-7-20-29/h11-18,23,28H,3-10,19-22H2,1-2H3/t23-,28+/m1/s1
InChIKeyZGPMBWMVYGOTRT-LXFBAYGMSA-N
XLogP7.06
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.64
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[4-[(1S)-1-[(2R)-2-methylpyrrolidin-1-yl]pentyl]phenyl]phenyl]methyl]piperidine?
The IUPAC name of 1-[[4-[4-[(1S)-1-[(2R)-2-methylpyrrolidin-1-yl]pentyl]phenyl]phenyl]methyl]piperidine (CID 57328081) is 1-[[4-[4-[(1S)-1-[(2R)-2-methylpyrrolidin-1-yl]pentyl]phenyl]phenyl]methyl]piperidine.
What is the SMILES notation for 1-[[4-[4-[(1S)-1-[(2R)-2-methylpyrrolidin-1-yl]pentyl]phenyl]phenyl]methyl]piperidine?
The canonical SMILES for 1-[[4-[4-[(1S)-1-[(2R)-2-methylpyrrolidin-1-yl]pentyl]phenyl]phenyl]methyl]piperidine is CCCC[C@@H](c1ccc(-c2ccc(CN3CCCCC3)cc2)cc1)N1CCC[C@H]1C.
What is the InChIKey of 1-[[4-[4-[(1S)-1-[(2R)-2-methylpyrrolidin-1-yl]pentyl]phenyl]phenyl]methyl]piperidine?
The InChIKey is ZGPMBWMVYGOTRT-LXFBAYGMSA-N. The full InChI is InChI=1S/C28H40N2/c1-3-4-10-28(30-21-8-9-23(30)2)27-17-15-26(16-18-27)25-13-11-24(12-14-25)22-29-19-6-5-7-20-29/h11-18,23,28H,3-10,19-22H2,1-2H3/t23-,28+/m1/s1.
What are the key properties of 1-[[4-[4-[(1S)-1-[(2R)-2-methylpyrrolidin-1-yl]pentyl]phenyl]phenyl]methyl]piperidine?
1-[[4-[4-[(1S)-1-[(2R)-2-methylpyrrolidin-1-yl]pentyl]phenyl]phenyl]methyl]piperidine has a molecular weight of 404.64 g/mol, XLogP of 7.06, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[4-[(1S)-1-[(2R)-2-methylpyrrolidin-1-yl]pentyl]phenyl]phenyl]methyl]piperidine is sourced from PubChem (CID 57328081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).