N-[(3S,5S)-1-[(4-ethoxyphenyl)methyl]-5-(hydroxymethyl)pyrrolidin-3-yl]pyridine-3-carboxamide

C20H25N3O3 — CID 71687130

IUPACN-[(3S,5S)-1-[(4-ethoxyphenyl)methyl]-5-(hydroxymethyl)pyrrolidin-3-yl]pyridine-3-carboxamide
SMILESCCOc1ccc(CN2C[C@@H](NC(=O)c3cccnc3)C[C@H]2CO)cc1
InChIInChI=1S/C20H25N3O3/c1-2-26-19-7-5-15(6-8-19)12-23-13-17(10-18(23)14-24)22-20(25)16-4-3-9-21-11-16/h3-9,11,17-18,24H,2,10,12-14H2,1H3,(H,22,25)/t17-,18-/m0/s1
InChIKeyQHPOFPUOZINYQH-ROUUACIJSA-N
MW355.44 g/mol
LogP1.85
Rot. Bonds7

About N-[(3S,5S)-1-[(4-ethoxyphenyl)methyl]-5-(hydroxymethyl)pyrrolidin-3-yl]pyridine-3-carboxamide

N-[(3S,5S)-1-[(4-ethoxyphenyl)methyl]-5-(hydroxymethyl)pyrrolidin-3-yl]pyridine-3-carboxamide (PubChem CID 71687130) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is N-[(3S,5S)-1-[(4-ethoxyphenyl)methyl]-5-(hydroxymethyl)pyrrolidin-3-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(3S,5S)-1-[(4-ethoxyphenyl)methyl]-5-(hydroxymethyl)pyrrolidin-3-yl]pyridine-3-carboxamide
PubChem CID71687130
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC NameN-[(3S,5S)-1-[(4-ethoxyphenyl)methyl]-5-(hydroxymethyl)pyrrolidin-3-yl]pyridine-3-carboxamide
SMILESCCOc1ccc(CN2C[C@@H](NC(=O)c3cccnc3)C[C@H]2CO)cc1
InChIInChI=1S/C20H25N3O3/c1-2-26-19-7-5-15(6-8-19)12-23-13-17(10-18(23)14-24)22-20(25)16-4-3-9-21-11-16/h3-9,11,17-18,24H,2,10,12-14H2,1H3,(H,22,25)/t17-,18-/m0/s1
InChIKeyQHPOFPUOZINYQH-ROUUACIJSA-N
XLogP1.85
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3S,5S)-5-(hydroxymethyl)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-3-yl]pyridine-3-carboxamide
CID 71687127
N-[(3S,5S)-1-[(4-ethoxyphenyl)methyl]-5-(hydroxymethyl)pyrrolidin-3-yl]-2-methoxyacetamide
CID 71687120
N-[5-(hydroxymethyl)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]pyridine-3-carboxamide
CID 156610649
N-[(3S,5S)-5-(hydroxymethyl)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]pyridine-3-carboxamide
CID 71687124
N-[2-[(4-ethoxybenzoyl)amino]ethyl]pyridine-3-carboxamide
CID 39580083
N-[1-[2-(4-propylphenoxy)acetyl]piperidin-4-yl]pyridine-3-carboxamide
CID 108548465
N-[1-[2-[(4-ethoxybenzoyl)amino]acetyl]piperidin-4-yl]pyridine-3-carboxamide
CID 47836779
methyl (2S,4R)-1-[(4-ethoxyphenyl)methyl]-4-[(2-phenylbenzoyl)amino]pyrrolidine-2-carboxylate
CID 42366473
N-[1-[[4-(2-methoxyphenyl)phenyl]methyl]pyrrolidin-3-yl]pyridine-3-carboxamide
CID 134802964
N-[2-[[2-(4-ethoxyphenoxy)acetyl]amino]ethyl]pyridine-3-carboxamide
CID 39577143
(2S,4S)-1-[(3-chlorophenyl)methyl]-4-[(4-ethoxyphenyl)methylamino]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 30726070
N-[1-(6-ethoxy-1,3-benzothiazol-2-yl)piperidin-3-yl]pyridine-3-carboxamide
CID 175651185

Frequently Asked Questions

What is the IUPAC name of N-[(3S,5S)-1-[(4-ethoxyphenyl)methyl]-5-(hydroxymethyl)pyrrolidin-3-yl]pyridine-3-carboxamide?
The IUPAC name of N-[(3S,5S)-1-[(4-ethoxyphenyl)methyl]-5-(hydroxymethyl)pyrrolidin-3-yl]pyridine-3-carboxamide (CID 71687130) is N-[(3S,5S)-1-[(4-ethoxyphenyl)methyl]-5-(hydroxymethyl)pyrrolidin-3-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(3S,5S)-1-[(4-ethoxyphenyl)methyl]-5-(hydroxymethyl)pyrrolidin-3-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[(3S,5S)-1-[(4-ethoxyphenyl)methyl]-5-(hydroxymethyl)pyrrolidin-3-yl]pyridine-3-carboxamide is CCOc1ccc(CN2C[C@@H](NC(=O)c3cccnc3)C[C@H]2CO)cc1.
What is the InChIKey of N-[(3S,5S)-1-[(4-ethoxyphenyl)methyl]-5-(hydroxymethyl)pyrrolidin-3-yl]pyridine-3-carboxamide?
The InChIKey is QHPOFPUOZINYQH-ROUUACIJSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-2-26-19-7-5-15(6-8-19)12-23-13-17(10-18(23)14-24)22-20(25)16-4-3-9-21-11-16/h3-9,11,17-18,24H,2,10,12-14H2,1H3,(H,22,25)/t17-,18-/m0/s1.
What are the key properties of N-[(3S,5S)-1-[(4-ethoxyphenyl)methyl]-5-(hydroxymethyl)pyrrolidin-3-yl]pyridine-3-carboxamide?
N-[(3S,5S)-1-[(4-ethoxyphenyl)methyl]-5-(hydroxymethyl)pyrrolidin-3-yl]pyridine-3-carboxamide has a molecular weight of 355.44 g/mol, XLogP of 1.85, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,5S)-1-[(4-ethoxyphenyl)methyl]-5-(hydroxymethyl)pyrrolidin-3-yl]pyridine-3-carboxamide is sourced from PubChem (CID 71687130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).