2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-N-piperidin-4-ylacetamide;hydrochloride

C22H35ClN4O — CID 71280830

IUPAC2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-N-piperidin-4-ylacetamide;hydrochloride
SMILESC[C@H]1CCCN1[C@H]1CCN(c2ccc(CC(=O)NC3CCNCC3)cc2)C1.Cl
InChIInChI=1S/C22H34N4O.ClH/c1-17-3-2-13-26(17)21-10-14-25(16-21)20-6-4-18(5-7-20)15-22(27)24-19-8-11-23-12-9-19;/h4-7,17,19,21,23H,2-3,8-16H2,1H3,(H,24,27);1H/t17-,21-;/m0./s1
InChIKeyZRYRDOGNFBHCMP-PVMVIUQGSA-N
MW407.00 g/mol
LogP2.58
Rot. Bonds5

About 2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-N-piperidin-4-ylacetamide;hydrochloride

2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-N-piperidin-4-ylacetamide;hydrochloride (PubChem CID 71280830) has the molecular formula C22H35ClN4O and a molecular weight of 407.00 g/mol. Its IUPAC name is 2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-N-piperidin-4-ylacetamide;hydrochloride.

Molecular Properties

Compound Name2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-N-piperidin-4-ylacetamide;hydrochloride
PubChem CID71280830
Molecular FormulaC22H35ClN4O
Molecular Weight407.00 g/mol
Exact Mass406.25
IUPAC Name2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-N-piperidin-4-ylacetamide;hydrochloride
SMILESC[C@H]1CCCN1[C@H]1CCN(c2ccc(CC(=O)NC3CCNCC3)cc2)C1.Cl
InChIInChI=1S/C22H34N4O.ClH/c1-17-3-2-13-26(17)21-10-14-25(16-21)20-6-4-18(5-7-20)15-22(27)24-19-8-11-23-12-9-19;/h4-7,17,19,21,23H,2-3,8-16H2,1H3,(H,24,27);1H/t17-,21-;/m0./s1
InChIKeyZRYRDOGNFBHCMP-PVMVIUQGSA-N
XLogP2.58
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.00
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-N-piperidin-4-ylacetamide;hydrochloride?
The IUPAC name of 2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-N-piperidin-4-ylacetamide;hydrochloride (CID 71280830) is 2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-N-piperidin-4-ylacetamide;hydrochloride.
What is the SMILES notation for 2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-N-piperidin-4-ylacetamide;hydrochloride?
The canonical SMILES for 2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-N-piperidin-4-ylacetamide;hydrochloride is C[C@H]1CCCN1[C@H]1CCN(c2ccc(CC(=O)NC3CCNCC3)cc2)C1.Cl.
What is the InChIKey of 2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-N-piperidin-4-ylacetamide;hydrochloride?
The InChIKey is ZRYRDOGNFBHCMP-PVMVIUQGSA-N. The full InChI is InChI=1S/C22H34N4O.ClH/c1-17-3-2-13-26(17)21-10-14-25(16-21)20-6-4-18(5-7-20)15-22(27)24-19-8-11-23-12-9-19;/h4-7,17,19,21,23H,2-3,8-16H2,1H3,(H,24,27);1H/t17-,21-;/m0./s1.
What are the key properties of 2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-N-piperidin-4-ylacetamide;hydrochloride?
2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-N-piperidin-4-ylacetamide;hydrochloride has a molecular weight of 407.00 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-N-piperidin-4-ylacetamide;hydrochloride is sourced from PubChem (CID 71280830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).