(3S,4R)-N-[[4-(dimethylamino)phenyl]methyl]-4-(4-pyridin-2-yloxyphenyl)pyrrolidine-3-carboxamide

C25H28N4O2 — CID 155563420

IUPAC(3S,4R)-N-[[4-(dimethylamino)phenyl]methyl]-4-(4-pyridin-2-yloxyphenyl)pyrrolidine-3-carboxamide
SMILESCN(C)c1ccc(CNC(=O)[C@@H]2CNC[C@H]2c2ccc(Oc3ccccn3)cc2)cc1
InChIInChI=1S/C25H28N4O2/c1-29(2)20-10-6-18(7-11-20)15-28-25(30)23-17-26-16-22(23)19-8-12-21(13-9-19)31-24-5-3-4-14-27-24/h3-14,22-23,26H,15-17H2,1-2H3,(H,28,30)/t22-,23+/m0/s1
InChIKeyDNXRLPGHFAJGCF-XZOQPEGZSA-N
MW416.53 g/mol
LogP3.56
Rot. Bonds7

About (3S,4R)-N-[[4-(dimethylamino)phenyl]methyl]-4-(4-pyridin-2-yloxyphenyl)pyrrolidine-3-carboxamide

(3S,4R)-N-[[4-(dimethylamino)phenyl]methyl]-4-(4-pyridin-2-yloxyphenyl)pyrrolidine-3-carboxamide (PubChem CID 155563420) has the molecular formula C25H28N4O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is (3S,4R)-N-[[4-(dimethylamino)phenyl]methyl]-4-(4-pyridin-2-yloxyphenyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R)-N-[[4-(dimethylamino)phenyl]methyl]-4-(4-pyridin-2-yloxyphenyl)pyrrolidine-3-carboxamide
PubChem CID155563420
Molecular FormulaC25H28N4O2
Molecular Weight416.53 g/mol
Exact Mass416.22
IUPAC Name(3S,4R)-N-[[4-(dimethylamino)phenyl]methyl]-4-(4-pyridin-2-yloxyphenyl)pyrrolidine-3-carboxamide
SMILESCN(C)c1ccc(CNC(=O)[C@@H]2CNC[C@H]2c2ccc(Oc3ccccn3)cc2)cc1
InChIInChI=1S/C25H28N4O2/c1-29(2)20-10-6-18(7-11-20)15-28-25(30)23-17-26-16-22(23)19-8-12-21(13-9-19)31-24-5-3-4-14-27-24/h3-14,22-23,26H,15-17H2,1-2H3,(H,28,30)/t22-,23+/m0/s1
InChIKeyDNXRLPGHFAJGCF-XZOQPEGZSA-N
XLogP3.56
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (3S,4R)-N-[[4-(dimethylamino)phenyl]methyl]-4-(4-pyridin-2-yloxyphenyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4R)-N-[[4-(dimethylamino)phenyl]methyl]-4-(4-pyridin-2-yloxyphenyl)pyrrolidine-3-carboxamide (CID 155563420) is (3S,4R)-N-[[4-(dimethylamino)phenyl]methyl]-4-(4-pyridin-2-yloxyphenyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4R)-N-[[4-(dimethylamino)phenyl]methyl]-4-(4-pyridin-2-yloxyphenyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4R)-N-[[4-(dimethylamino)phenyl]methyl]-4-(4-pyridin-2-yloxyphenyl)pyrrolidine-3-carboxamide is CN(C)c1ccc(CNC(=O)[C@@H]2CNC[C@H]2c2ccc(Oc3ccccn3)cc2)cc1.
What is the InChIKey of (3S,4R)-N-[[4-(dimethylamino)phenyl]methyl]-4-(4-pyridin-2-yloxyphenyl)pyrrolidine-3-carboxamide?
The InChIKey is DNXRLPGHFAJGCF-XZOQPEGZSA-N. The full InChI is InChI=1S/C25H28N4O2/c1-29(2)20-10-6-18(7-11-20)15-28-25(30)23-17-26-16-22(23)19-8-12-21(13-9-19)31-24-5-3-4-14-27-24/h3-14,22-23,26H,15-17H2,1-2H3,(H,28,30)/t22-,23+/m0/s1.
What are the key properties of (3S,4R)-N-[[4-(dimethylamino)phenyl]methyl]-4-(4-pyridin-2-yloxyphenyl)pyrrolidine-3-carboxamide?
(3S,4R)-N-[[4-(dimethylamino)phenyl]methyl]-4-(4-pyridin-2-yloxyphenyl)pyrrolidine-3-carboxamide has a molecular weight of 416.53 g/mol, XLogP of 3.56, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N-[[4-(dimethylamino)phenyl]methyl]-4-(4-pyridin-2-yloxyphenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 155563420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).