(5S)-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-5-(pyrrolidin-1-ylmethyl)pyrrolidin-2-one

C23H35N3O2 — CID 16662600

IUPAC(5S)-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-5-(pyrrolidin-1-ylmethyl)pyrrolidin-2-one
SMILESC[C@@H]1CCCN1CCCOc1ccc(N2C(=O)CC[C@H]2CN2CCCC2)cc1
InChIInChI=1S/C23H35N3O2/c1-19-6-4-15-25(19)16-5-17-28-22-10-7-20(8-11-22)26-21(9-12-23(26)27)18-24-13-2-3-14-24/h7-8,10-11,19,21H,2-6,9,12-18H2,1H3/t19-,21+/m1/s1
InChIKeyQQNTXXQXVZWHSB-CTNGQTDRSA-N
MW385.55 g/mol
LogP3.53
Rot. Bonds8

About (5S)-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-5-(pyrrolidin-1-ylmethyl)pyrrolidin-2-one

(5S)-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-5-(pyrrolidin-1-ylmethyl)pyrrolidin-2-one (PubChem CID 16662600) has the molecular formula C23H35N3O2 and a molecular weight of 385.55 g/mol. Its IUPAC name is (5S)-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-5-(pyrrolidin-1-ylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-5-(pyrrolidin-1-ylmethyl)pyrrolidin-2-one
PubChem CID16662600
Molecular FormulaC23H35N3O2
Molecular Weight385.55 g/mol
Exact Mass385.27
IUPAC Name(5S)-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-5-(pyrrolidin-1-ylmethyl)pyrrolidin-2-one
SMILESC[C@@H]1CCCN1CCCOc1ccc(N2C(=O)CC[C@H]2CN2CCCC2)cc1
InChIInChI=1S/C23H35N3O2/c1-19-6-4-15-25(19)16-5-17-28-22-10-7-20(8-11-22)26-21(9-12-23(26)27)18-24-13-2-3-14-24/h7-8,10-11,19,21H,2-6,9,12-18H2,1H3/t19-,21+/m1/s1
InChIKeyQQNTXXQXVZWHSB-CTNGQTDRSA-N
XLogP3.53
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.55
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[(cyclobutylamino)methyl]-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrrolidin-2-one
CID 73301810
(5S)-5-[(cyclopentylamino)methyl]-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrrolidin-2-one
CID 16663172
(5S)-5-[(4-fluorophenoxy)methyl]-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrrolidin-2-one
CID 16662783
1-[3-fluoro-4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-5-(piperidin-1-ylmethyl)pyrrolidin-2-one
CID 67157797
(5S)-3,3-dimethyl-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-5-(piperidin-1-ylmethyl)pyrrolidin-2-one
CID 67157390
(5S)-5-[[cyclopropylmethyl(propyl)amino]methyl]-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrrolidin-2-one
CID 16663105
1-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]piperidin-2-one
CID 124565502
(4S)-4-(piperidin-1-ylmethyl)-1-[4-(3-piperidin-1-ylpropoxy)phenyl]azetidin-2-one
CID 16662455
4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]aniline
CID 57457557
(4R)-4-(cyclohexylmethyl)-3-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-1,3-oxazolidin-2-one
CID 16662850
1-[1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrazol-4-yl]piperidin-2-one
CID 59541730
2-methyl-1-[3-(4-methylphenoxy)propyl]piperidine
CID 11948033

Frequently Asked Questions

What is the IUPAC name of (5S)-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-5-(pyrrolidin-1-ylmethyl)pyrrolidin-2-one?
The IUPAC name of (5S)-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-5-(pyrrolidin-1-ylmethyl)pyrrolidin-2-one (CID 16662600) is (5S)-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-5-(pyrrolidin-1-ylmethyl)pyrrolidin-2-one.
What is the SMILES notation for (5S)-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-5-(pyrrolidin-1-ylmethyl)pyrrolidin-2-one?
The canonical SMILES for (5S)-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-5-(pyrrolidin-1-ylmethyl)pyrrolidin-2-one is C[C@@H]1CCCN1CCCOc1ccc(N2C(=O)CC[C@H]2CN2CCCC2)cc1.
What is the InChIKey of (5S)-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-5-(pyrrolidin-1-ylmethyl)pyrrolidin-2-one?
The InChIKey is QQNTXXQXVZWHSB-CTNGQTDRSA-N. The full InChI is InChI=1S/C23H35N3O2/c1-19-6-4-15-25(19)16-5-17-28-22-10-7-20(8-11-22)26-21(9-12-23(26)27)18-24-13-2-3-14-24/h7-8,10-11,19,21H,2-6,9,12-18H2,1H3/t19-,21+/m1/s1.
What are the key properties of (5S)-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-5-(pyrrolidin-1-ylmethyl)pyrrolidin-2-one?
(5S)-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-5-(pyrrolidin-1-ylmethyl)pyrrolidin-2-one has a molecular weight of 385.55 g/mol, XLogP of 3.53, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-5-(pyrrolidin-1-ylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 16662600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).