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

C23H36ClN3O — CID 161405763

IUPAC1-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-3-piperidin-4-ylpropan-2-one;hydrochloride
SMILESC[C@H]1CCCN1[C@H]1CCN(c2ccc(CC(=O)CC3CCNCC3)cc2)C1.Cl
InChIInChI=1S/C23H35N3O.ClH/c1-18-3-2-13-26(18)22-10-14-25(17-22)21-6-4-19(5-7-21)15-23(27)16-20-8-11-24-12-9-20;/h4-7,18,20,22,24H,2-3,8-17H2,1H3;1H/t18-,22-;/m0./s1
InChIKeyCVXOEWLDGIXQHQ-COBSGTNCSA-N
MW406.01 g/mol
LogP3.67
Rot. Bonds6

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

1-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-3-piperidin-4-ylpropan-2-one;hydrochloride (PubChem CID 161405763) has the molecular formula C23H36ClN3O and a molecular weight of 406.01 g/mol. Its IUPAC name is 1-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-3-piperidin-4-ylpropan-2-one;hydrochloride.

Molecular Properties

Compound Name1-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-3-piperidin-4-ylpropan-2-one;hydrochloride
PubChem CID161405763
Molecular FormulaC23H36ClN3O
Molecular Weight406.01 g/mol
Exact Mass405.25
IUPAC Name1-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-3-piperidin-4-ylpropan-2-one;hydrochloride
SMILESC[C@H]1CCCN1[C@H]1CCN(c2ccc(CC(=O)CC3CCNCC3)cc2)C1.Cl
InChIInChI=1S/C23H35N3O.ClH/c1-18-3-2-13-26(18)22-10-14-25(17-22)21-6-4-19(5-7-21)15-23(27)16-20-8-11-24-12-9-20;/h4-7,18,20,22,24H,2-3,8-17H2,1H3;1H/t18-,22-;/m0./s1
InChIKeyCVXOEWLDGIXQHQ-COBSGTNCSA-N
XLogP3.67
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.01
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-3-piperidin-4-ylpropan-2-one;hydrochloride?
The IUPAC name of 1-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-3-piperidin-4-ylpropan-2-one;hydrochloride (CID 161405763) is 1-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-3-piperidin-4-ylpropan-2-one;hydrochloride.
What is the SMILES notation for 1-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-3-piperidin-4-ylpropan-2-one;hydrochloride?
The canonical SMILES for 1-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-3-piperidin-4-ylpropan-2-one;hydrochloride is C[C@H]1CCCN1[C@H]1CCN(c2ccc(CC(=O)CC3CCNCC3)cc2)C1.Cl.
What is the InChIKey of 1-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-3-piperidin-4-ylpropan-2-one;hydrochloride?
The InChIKey is CVXOEWLDGIXQHQ-COBSGTNCSA-N. The full InChI is InChI=1S/C23H35N3O.ClH/c1-18-3-2-13-26(18)22-10-14-25(17-22)21-6-4-19(5-7-21)15-23(27)16-20-8-11-24-12-9-20;/h4-7,18,20,22,24H,2-3,8-17H2,1H3;1H/t18-,22-;/m0./s1.
What are the key properties of 1-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-3-piperidin-4-ylpropan-2-one;hydrochloride?
1-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-3-piperidin-4-ylpropan-2-one;hydrochloride has a molecular weight of 406.01 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-3-piperidin-4-ylpropan-2-one;hydrochloride is sourced from PubChem (CID 161405763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).