3-methyl-2-[(3S)-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl]pyridine

C21H28N4 — CID 42458383

IUPAC3-methyl-2-[(3S)-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl]pyridine
SMILESCc1cccnc1N1CC[C@@H](C2CCN(Cc3cccnc3)CC2)C1
InChIInChI=1S/C21H28N4/c1-17-4-2-10-23-21(17)25-13-8-20(16-25)19-6-11-24(12-7-19)15-18-5-3-9-22-14-18/h2-5,9-10,14,19-20H,6-8,11-13,15-16H2,1H3/t20-/m1/s1
InChIKeyQUFRQGMVVLRNAL-HXUWFJFHSA-N
MW336.48 g/mol
LogP3.52
Rot. Bonds4

About 3-methyl-2-[(3S)-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl]pyridine

3-methyl-2-[(3S)-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl]pyridine (PubChem CID 42458383) has the molecular formula C21H28N4 and a molecular weight of 336.48 g/mol. Its IUPAC name is 3-methyl-2-[(3S)-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl]pyridine.

Molecular Properties

Compound Name3-methyl-2-[(3S)-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl]pyridine
PubChem CID42458383
Molecular FormulaC21H28N4
Molecular Weight336.48 g/mol
Exact Mass336.23
IUPAC Name3-methyl-2-[(3S)-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl]pyridine
SMILESCc1cccnc1N1CC[C@@H](C2CCN(Cc3cccnc3)CC2)C1
InChIInChI=1S/C21H28N4/c1-17-4-2-10-23-21(17)25-13-8-20(16-25)19-6-11-24(12-7-19)15-18-5-3-9-22-14-18/h2-5,9-10,14,19-20H,6-8,11-13,15-16H2,1H3/t20-/m1/s1
InChIKeyQUFRQGMVVLRNAL-HXUWFJFHSA-N
XLogP3.52
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl]methyl]pyridine
CID 91916522
4-methyl-2-[(3S)-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl]pyrimidine
CID 42394785
5-ethyl-2-[(3R)-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl]pyrimidine
CID 25289570
4-[3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl]pyrimidin-2-amine
CID 45220184
1-benzyl-4-(3-methyl-2-pyridinyl)piperazine
CID 130558033
3-[[4-[(3S)-1-[(3-fluoro-2-methylphenyl)methyl]pyrrolidin-3-yl]piperidin-1-yl]methyl]pyridine
CID 42293192
1-(3-methyl-2-pyridinyl)pyrrolidin-3-amine
CID 62253531
3-[[4-(2-methylphenoxy)piperidin-1-yl]methyl]pyridine
CID 56892936
N-(4-methylphenyl)-1-(pyridin-3-ylmethyl)piperidin-4-amine
CID 4040204
ethyl 2-[[(3R)-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidine-1-carbonyl]amino]acetate
CID 26394539
3-[[4-(3,5-dimethylpiperidin-1-yl)piperidin-1-yl]methyl]pyridine
CID 2911232
2-[[3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl]methyl]-1H-benzimidazole
CID 45199332

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(3S)-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl]pyridine?
The IUPAC name of 3-methyl-2-[(3S)-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl]pyridine (CID 42458383) is 3-methyl-2-[(3S)-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl]pyridine.
What is the SMILES notation for 3-methyl-2-[(3S)-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl]pyridine?
The canonical SMILES for 3-methyl-2-[(3S)-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl]pyridine is Cc1cccnc1N1CC[C@@H](C2CCN(Cc3cccnc3)CC2)C1.
What is the InChIKey of 3-methyl-2-[(3S)-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl]pyridine?
The InChIKey is QUFRQGMVVLRNAL-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H28N4/c1-17-4-2-10-23-21(17)25-13-8-20(16-25)19-6-11-24(12-7-19)15-18-5-3-9-22-14-18/h2-5,9-10,14,19-20H,6-8,11-13,15-16H2,1H3/t20-/m1/s1.
What are the key properties of 3-methyl-2-[(3S)-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl]pyridine?
3-methyl-2-[(3S)-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl]pyridine has a molecular weight of 336.48 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(3S)-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl]pyridine is sourced from PubChem (CID 42458383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).