2-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-4,6-dimethylpyridine-3-carbonitrile

C19H28N4O — CID 70765411

IUPAC2-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(N2C[C@@H](CN3CCCCC3)[C@@H](CO)C2)n1
InChIInChI=1S/C19H28N4O/c1-14-8-15(2)21-19(18(14)9-20)23-11-16(17(12-23)13-24)10-22-6-4-3-5-7-22/h8,16-17,24H,3-7,10-13H2,1-2H3/t16-,17-/m1/s1
InChIKeyFTVAXXPNPCRZSM-IAGOWNOFSA-N
MW328.46 g/mol
LogP2.10
Rot. Bonds4

About 2-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-4,6-dimethylpyridine-3-carbonitrile

2-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-4,6-dimethylpyridine-3-carbonitrile (PubChem CID 70765411) has the molecular formula C19H28N4O and a molecular weight of 328.46 g/mol. Its IUPAC name is 2-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-4,6-dimethylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-4,6-dimethylpyridine-3-carbonitrile
PubChem CID70765411
Molecular FormulaC19H28N4O
Molecular Weight328.46 g/mol
Exact Mass328.23
IUPAC Name2-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(N2C[C@@H](CN3CCCCC3)[C@@H](CO)C2)n1
InChIInChI=1S/C19H28N4O/c1-14-8-15(2)21-19(18(14)9-20)23-11-16(17(12-23)13-24)10-22-6-4-3-5-7-22/h8,16-17,24H,3-7,10-13H2,1-2H3/t16-,17-/m1/s1
InChIKeyFTVAXXPNPCRZSM-IAGOWNOFSA-N
XLogP2.10
TPSA63.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-4,6-dimethylpyridine-3-carbonitrile?
The IUPAC name of 2-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-4,6-dimethylpyridine-3-carbonitrile (CID 70765411) is 2-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-4,6-dimethylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-4,6-dimethylpyridine-3-carbonitrile?
The canonical SMILES for 2-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-4,6-dimethylpyridine-3-carbonitrile is Cc1cc(C)c(C#N)c(N2C[C@@H](CN3CCCCC3)[C@@H](CO)C2)n1.
What is the InChIKey of 2-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-4,6-dimethylpyridine-3-carbonitrile?
The InChIKey is FTVAXXPNPCRZSM-IAGOWNOFSA-N. The full InChI is InChI=1S/C19H28N4O/c1-14-8-15(2)21-19(18(14)9-20)23-11-16(17(12-23)13-24)10-22-6-4-3-5-7-22/h8,16-17,24H,3-7,10-13H2,1-2H3/t16-,17-/m1/s1.
What are the key properties of 2-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-4,6-dimethylpyridine-3-carbonitrile?
2-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-4,6-dimethylpyridine-3-carbonitrile has a molecular weight of 328.46 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-4,6-dimethylpyridine-3-carbonitrile is sourced from PubChem (CID 70765411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).