2-[[(2S,3R)-3-(cyclopropylmethoxy)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methyl]-6-methylpyridine

C21H27N3O — CID 97470389

IUPAC2-[[(2S,3R)-3-(cyclopropylmethoxy)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methyl]-6-methylpyridine
SMILESCc1cccc(CN2CC[C@@H](OCC3CC3)[C@@H]2Cc2ccncc2)n1
InChIInChI=1S/C21H27N3O/c1-16-3-2-4-19(23-16)14-24-12-9-21(25-15-18-5-6-18)20(24)13-17-7-10-22-11-8-17/h2-4,7-8,10-11,18,20-21H,5-6,9,12-15H2,1H3/t20-,21+/m0/s1
InChIKeyIAQNIIYCRLVKOE-LEWJYISDSA-N
MW337.47 g/mol
LogP3.40
Rot. Bonds7

About 2-[[(2S,3R)-3-(cyclopropylmethoxy)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methyl]-6-methylpyridine

2-[[(2S,3R)-3-(cyclopropylmethoxy)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methyl]-6-methylpyridine (PubChem CID 97470389) has the molecular formula C21H27N3O and a molecular weight of 337.47 g/mol. Its IUPAC name is 2-[[(2S,3R)-3-(cyclopropylmethoxy)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methyl]-6-methylpyridine.

Molecular Properties

Compound Name2-[[(2S,3R)-3-(cyclopropylmethoxy)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methyl]-6-methylpyridine
PubChem CID97470389
Molecular FormulaC21H27N3O
Molecular Weight337.47 g/mol
Exact Mass337.22
IUPAC Name2-[[(2S,3R)-3-(cyclopropylmethoxy)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methyl]-6-methylpyridine
SMILESCc1cccc(CN2CC[C@@H](OCC3CC3)[C@@H]2Cc2ccncc2)n1
InChIInChI=1S/C21H27N3O/c1-16-3-2-4-19(23-16)14-24-12-9-21(25-15-18-5-6-18)20(24)13-17-7-10-22-11-8-17/h2-4,7-8,10-11,18,20-21H,5-6,9,12-15H2,1H3/t20-,21+/m0/s1
InChIKeyIAQNIIYCRLVKOE-LEWJYISDSA-N
XLogP3.40
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,3R)-3-(cyclopropylmethoxy)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methyl]-6-methylpyridine?
The IUPAC name of 2-[[(2S,3R)-3-(cyclopropylmethoxy)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methyl]-6-methylpyridine (CID 97470389) is 2-[[(2S,3R)-3-(cyclopropylmethoxy)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methyl]-6-methylpyridine.
What is the SMILES notation for 2-[[(2S,3R)-3-(cyclopropylmethoxy)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methyl]-6-methylpyridine?
The canonical SMILES for 2-[[(2S,3R)-3-(cyclopropylmethoxy)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methyl]-6-methylpyridine is Cc1cccc(CN2CC[C@@H](OCC3CC3)[C@@H]2Cc2ccncc2)n1.
What is the InChIKey of 2-[[(2S,3R)-3-(cyclopropylmethoxy)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methyl]-6-methylpyridine?
The InChIKey is IAQNIIYCRLVKOE-LEWJYISDSA-N. The full InChI is InChI=1S/C21H27N3O/c1-16-3-2-4-19(23-16)14-24-12-9-21(25-15-18-5-6-18)20(24)13-17-7-10-22-11-8-17/h2-4,7-8,10-11,18,20-21H,5-6,9,12-15H2,1H3/t20-,21+/m0/s1.
What are the key properties of 2-[[(2S,3R)-3-(cyclopropylmethoxy)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methyl]-6-methylpyridine?
2-[[(2S,3R)-3-(cyclopropylmethoxy)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methyl]-6-methylpyridine has a molecular weight of 337.47 g/mol, XLogP of 3.40, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,3R)-3-(cyclopropylmethoxy)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methyl]-6-methylpyridine is sourced from PubChem (CID 97470389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).