1-[4-[(3S,4S)-4-(hydroxymethyl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]piperidin-1-yl]ethanone

C18H27N3O2 — CID 91921239

IUPAC1-[4-[(3S,4S)-4-(hydroxymethyl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC([C@@H]2CN(Cc3cccnc3)C[C@H]2CO)CC1
InChIInChI=1S/C18H27N3O2/c1-14(23)21-7-4-16(5-8-21)18-12-20(11-17(18)13-22)10-15-3-2-6-19-9-15/h2-3,6,9,16-18,22H,4-5,7-8,10-13H2,1H3/t17-,18-/m0/s1
InChIKeyWAPHFYGVCRGDAE-ROUUACIJSA-N
MW317.43 g/mol
LogP1.38
Rot. Bonds4

About 1-[4-[(3S,4S)-4-(hydroxymethyl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]piperidin-1-yl]ethanone

1-[4-[(3S,4S)-4-(hydroxymethyl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]piperidin-1-yl]ethanone (PubChem CID 91921239) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is 1-[4-[(3S,4S)-4-(hydroxymethyl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(3S,4S)-4-(hydroxymethyl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]piperidin-1-yl]ethanone
PubChem CID91921239
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Name1-[4-[(3S,4S)-4-(hydroxymethyl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC([C@@H]2CN(Cc3cccnc3)C[C@H]2CO)CC1
InChIInChI=1S/C18H27N3O2/c1-14(23)21-7-4-16(5-8-21)18-12-20(11-17(18)13-22)10-15-3-2-6-19-9-15/h2-3,6,9,16-18,22H,4-5,7-8,10-13H2,1H3/t17-,18-/m0/s1
InChIKeyWAPHFYGVCRGDAE-ROUUACIJSA-N
XLogP1.38
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3S,4S)-4-(hydroxymethyl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[(3S,4S)-4-(hydroxymethyl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]piperidin-1-yl]ethanone (CID 91921239) is 1-[4-[(3S,4S)-4-(hydroxymethyl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(3S,4S)-4-(hydroxymethyl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[(3S,4S)-4-(hydroxymethyl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC([C@@H]2CN(Cc3cccnc3)C[C@H]2CO)CC1.
What is the InChIKey of 1-[4-[(3S,4S)-4-(hydroxymethyl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]piperidin-1-yl]ethanone?
The InChIKey is WAPHFYGVCRGDAE-ROUUACIJSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-14(23)21-7-4-16(5-8-21)18-12-20(11-17(18)13-22)10-15-3-2-6-19-9-15/h2-3,6,9,16-18,22H,4-5,7-8,10-13H2,1H3/t17-,18-/m0/s1.
What are the key properties of 1-[4-[(3S,4S)-4-(hydroxymethyl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]piperidin-1-yl]ethanone?
1-[4-[(3S,4S)-4-(hydroxymethyl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]piperidin-1-yl]ethanone has a molecular weight of 317.43 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3S,4S)-4-(hydroxymethyl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 91921239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).