N-pyridin-3-yl-3-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]benzamide

C22H28N4O — CID 50955383

IUPACN-pyridin-3-yl-3-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]benzamide
SMILESO=C(Nc1cccnc1)c1cccc(CN2CCC[C@H]2CN2CCCC2)c1
InChIInChI=1S/C22H28N4O/c27-22(24-20-8-4-10-23-15-20)19-7-3-6-18(14-19)16-26-13-5-9-21(26)17-25-11-1-2-12-25/h3-4,6-8,10,14-15,21H,1-2,5,9,11-13,16-17H2,(H,24,27)/t21-/m0/s1
InChIKeyXSHKHIVPFUYFLL-NRFANRHFSA-N
MW364.49 g/mol
LogP3.39
Rot. Bonds6

About N-pyridin-3-yl-3-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]benzamide

N-pyridin-3-yl-3-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]benzamide (PubChem CID 50955383) has the molecular formula C22H28N4O and a molecular weight of 364.49 g/mol. Its IUPAC name is N-pyridin-3-yl-3-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]benzamide.

Molecular Properties

Compound NameN-pyridin-3-yl-3-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]benzamide
PubChem CID50955383
Molecular FormulaC22H28N4O
Molecular Weight364.49 g/mol
Exact Mass364.23
IUPAC NameN-pyridin-3-yl-3-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]benzamide
SMILESO=C(Nc1cccnc1)c1cccc(CN2CCC[C@H]2CN2CCCC2)c1
InChIInChI=1S/C22H28N4O/c27-22(24-20-8-4-10-23-15-20)19-7-3-6-18(14-19)16-26-13-5-9-21(26)17-25-11-1-2-12-25/h3-4,6-8,10,14-15,21H,1-2,5,9,11-13,16-17H2,(H,24,27)/t21-/m0/s1
InChIKeyXSHKHIVPFUYFLL-NRFANRHFSA-N
XLogP3.39
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]benzamide
CID 56706416
1-N,3-N-dipyridin-3-ylbenzene-1,3-dicarboxamide
CID 679756
N-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide
CID 6684518
3-[[3-(pyrrolidin-1-ylmethyl)benzoyl]amino]benzoic acid
CID 146134371
3-[[2-(hydroxymethyl)piperidin-1-yl]methyl]benzohydrazide
CID 55214436
3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-N-pyridin-3-ylbenzamide
CID 43921738
N-(6-amino-3-pyridinyl)-3-(pyrrolidin-1-ylmethyl)benzamide
CID 119516230
N-[3-(imidazol-1-ylmethyl)phenyl]-3-(piperidin-1-ylmethyl)benzamide
CID 155951666
N-[3-(methylcarbamoyl)phenyl]-3-(pyrrolidin-1-ylmethyl)benzamide
CID 146121744
3-[[2-(methylaminomethyl)pyrrolidin-1-yl]methyl]benzamide;hydrochloride
CID 119928553
1-[1-(pyridin-3-ylmethyl)azepan-2-yl]propan-2-one
CID 79560623
N-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide
CID 3659049

Frequently Asked Questions

What is the IUPAC name of N-pyridin-3-yl-3-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]benzamide?
The IUPAC name of N-pyridin-3-yl-3-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]benzamide (CID 50955383) is N-pyridin-3-yl-3-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]benzamide.
What is the SMILES notation for N-pyridin-3-yl-3-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]benzamide?
The canonical SMILES for N-pyridin-3-yl-3-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]benzamide is O=C(Nc1cccnc1)c1cccc(CN2CCC[C@H]2CN2CCCC2)c1.
What is the InChIKey of N-pyridin-3-yl-3-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]benzamide?
The InChIKey is XSHKHIVPFUYFLL-NRFANRHFSA-N. The full InChI is InChI=1S/C22H28N4O/c27-22(24-20-8-4-10-23-15-20)19-7-3-6-18(14-19)16-26-13-5-9-21(26)17-25-11-1-2-12-25/h3-4,6-8,10,14-15,21H,1-2,5,9,11-13,16-17H2,(H,24,27)/t21-/m0/s1.
What are the key properties of N-pyridin-3-yl-3-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]benzamide?
N-pyridin-3-yl-3-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]benzamide has a molecular weight of 364.49 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-pyridin-3-yl-3-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]benzamide is sourced from PubChem (CID 50955383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).