N-[(2S)-3-(1,3-dihydroisoindol-2-yl)-2-hydroxypropyl]-5-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyridine-3-carboxamide

C23H30N4O4S — CID 121339769

IUPACN-[(2S)-3-(1,3-dihydroisoindol-2-yl)-2-hydroxypropyl]-5-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyridine-3-carboxamide
SMILESCS(=O)(=O)N1CCC(Cc2cncc(C(=O)NC[C@H](O)CN3Cc4ccccc4C3)c2)C1
InChIInChI=1S/C23H30N4O4S/c1-32(30,31)27-7-6-17(13-27)8-18-9-21(11-24-10-18)23(29)25-12-22(28)16-26-14-19-4-2-3-5-20(19)15-26/h2-5,9-11,17,22,28H,6-8,12-16H2,1H3,(H,25,29)/t17?,22-/m0/s1
InChIKeyVQTOZJSXQDEIAG-UGNFMNBCSA-N
MW458.58 g/mol
LogP1.01
Rot. Bonds8

About N-[(2S)-3-(1,3-dihydroisoindol-2-yl)-2-hydroxypropyl]-5-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyridine-3-carboxamide

N-[(2S)-3-(1,3-dihydroisoindol-2-yl)-2-hydroxypropyl]-5-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyridine-3-carboxamide (PubChem CID 121339769) has the molecular formula C23H30N4O4S and a molecular weight of 458.58 g/mol. Its IUPAC name is N-[(2S)-3-(1,3-dihydroisoindol-2-yl)-2-hydroxypropyl]-5-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-(1,3-dihydroisoindol-2-yl)-2-hydroxypropyl]-5-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyridine-3-carboxamide
PubChem CID121339769
Molecular FormulaC23H30N4O4S
Molecular Weight458.58 g/mol
Exact Mass458.20
IUPAC NameN-[(2S)-3-(1,3-dihydroisoindol-2-yl)-2-hydroxypropyl]-5-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyridine-3-carboxamide
SMILESCS(=O)(=O)N1CCC(Cc2cncc(C(=O)NC[C@H](O)CN3Cc4ccccc4C3)c2)C1
InChIInChI=1S/C23H30N4O4S/c1-32(30,31)27-7-6-17(13-27)8-18-9-21(11-24-10-18)23(29)25-12-22(28)16-26-14-19-4-2-3-5-20(19)15-26/h2-5,9-11,17,22,28H,6-8,12-16H2,1H3,(H,25,29)/t17?,22-/m0/s1
InChIKeyVQTOZJSXQDEIAG-UGNFMNBCSA-N
XLogP1.01
TPSA102.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.58
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[(1-methylsulfonylpiperidin-4-yl)amino]pyridine-3-carboxamide
CID 123895356
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(oxetan-3-ylmethyl)pyridine-3-carboxamide
CID 146707166
3-[[(3R)-1-acetylpyrrolidin-3-yl]methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide
CID 148532900
3-[(1-acetylpiperidin-4-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide
CID 157346985
5-(cyclobutylmethyl)-N-[(2S)-2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-3-carboxamide
CID 158398889
5-[5-[(1-methylsulfonylpyrrolidin-3-yl)methyl]-2-pyridinyl]pyridine-3-carboxylic acid
CID 110112120
N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxan-4-ylmethyl)benzamide
CID 147846071
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-3-carboxamide;ethane
CID 162114767
N-[(2S)-3-(1,3-dihydroisoindol-2-yl)-2-hydroxypropyl]-1-methylindazole-6-carboxamide
CID 131971049
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-3-carboxamide;ethane
CID 162114766
3-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyridine
CID 110269303
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-methoxy-5-(oxan-4-ylmethyl)benzamide
CID 149236875

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(1,3-dihydroisoindol-2-yl)-2-hydroxypropyl]-5-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyridine-3-carboxamide?
The IUPAC name of N-[(2S)-3-(1,3-dihydroisoindol-2-yl)-2-hydroxypropyl]-5-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyridine-3-carboxamide (CID 121339769) is N-[(2S)-3-(1,3-dihydroisoindol-2-yl)-2-hydroxypropyl]-5-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(2S)-3-(1,3-dihydroisoindol-2-yl)-2-hydroxypropyl]-5-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyridine-3-carboxamide?
The canonical SMILES for N-[(2S)-3-(1,3-dihydroisoindol-2-yl)-2-hydroxypropyl]-5-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyridine-3-carboxamide is CS(=O)(=O)N1CCC(Cc2cncc(C(=O)NC[C@H](O)CN3Cc4ccccc4C3)c2)C1.
What is the InChIKey of N-[(2S)-3-(1,3-dihydroisoindol-2-yl)-2-hydroxypropyl]-5-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyridine-3-carboxamide?
The InChIKey is VQTOZJSXQDEIAG-UGNFMNBCSA-N. The full InChI is InChI=1S/C23H30N4O4S/c1-32(30,31)27-7-6-17(13-27)8-18-9-21(11-24-10-18)23(29)25-12-22(28)16-26-14-19-4-2-3-5-20(19)15-26/h2-5,9-11,17,22,28H,6-8,12-16H2,1H3,(H,25,29)/t17?,22-/m0/s1.
What are the key properties of N-[(2S)-3-(1,3-dihydroisoindol-2-yl)-2-hydroxypropyl]-5-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyridine-3-carboxamide?
N-[(2S)-3-(1,3-dihydroisoindol-2-yl)-2-hydroxypropyl]-5-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyridine-3-carboxamide has a molecular weight of 458.58 g/mol, XLogP of 1.01, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(1,3-dihydroisoindol-2-yl)-2-hydroxypropyl]-5-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyridine-3-carboxamide is sourced from PubChem (CID 121339769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).