1-[4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentyl]amino]piperidin-1-yl]ethanone

C19H29N3O4 — CID 75529425

IUPAC1-[4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentyl]amino]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(N[C@@H]2C[C@H](COc3cccc(C)n3)[C@@H](O)[C@H]2O)CC1
InChIInChI=1S/C19H29N3O4/c1-12-4-3-5-17(20-12)26-11-14-10-16(19(25)18(14)24)21-15-6-8-22(9-7-15)13(2)23/h3-5,14-16,18-19,21,24-25H,6-11H2,1-2H3/t14-,16-,18-,19+/m1/s1
InChIKeyBYMSSPHGCYFXOO-OPNNQBFTSA-N
MW363.46 g/mol
LogP0.48
Rot. Bonds5

About 1-[4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentyl]amino]piperidin-1-yl]ethanone

1-[4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentyl]amino]piperidin-1-yl]ethanone (PubChem CID 75529425) has the molecular formula C19H29N3O4 and a molecular weight of 363.46 g/mol. Its IUPAC name is 1-[4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentyl]amino]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentyl]amino]piperidin-1-yl]ethanone
PubChem CID75529425
Molecular FormulaC19H29N3O4
Molecular Weight363.46 g/mol
Exact Mass363.22
IUPAC Name1-[4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentyl]amino]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(N[C@@H]2C[C@H](COc3cccc(C)n3)[C@@H](O)[C@H]2O)CC1
InChIInChI=1S/C19H29N3O4/c1-12-4-3-5-17(20-12)26-11-14-10-16(19(25)18(14)24)21-15-6-8-22(9-7-15)13(2)23/h3-5,14-16,18-19,21,24-25H,6-11H2,1-2H3/t14-,16-,18-,19+/m1/s1
InChIKeyBYMSSPHGCYFXOO-OPNNQBFTSA-N
XLogP0.48
TPSA94.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentyl]amino]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentyl]amino]piperidin-1-yl]ethanone (CID 75529425) is 1-[4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentyl]amino]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentyl]amino]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentyl]amino]piperidin-1-yl]ethanone is CC(=O)N1CCC(N[C@@H]2C[C@H](COc3cccc(C)n3)[C@@H](O)[C@H]2O)CC1.
What is the InChIKey of 1-[4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentyl]amino]piperidin-1-yl]ethanone?
The InChIKey is BYMSSPHGCYFXOO-OPNNQBFTSA-N. The full InChI is InChI=1S/C19H29N3O4/c1-12-4-3-5-17(20-12)26-11-14-10-16(19(25)18(14)24)21-15-6-8-22(9-7-15)13(2)23/h3-5,14-16,18-19,21,24-25H,6-11H2,1-2H3/t14-,16-,18-,19+/m1/s1.
What are the key properties of 1-[4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentyl]amino]piperidin-1-yl]ethanone?
1-[4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentyl]amino]piperidin-1-yl]ethanone has a molecular weight of 363.46 g/mol, XLogP of 0.48, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentyl]amino]piperidin-1-yl]ethanone is sourced from PubChem (CID 75529425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).