1-[4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(4-pyridin-3-yltriazol-1-yl)methyl]cyclopentyl]amino]piperidin-1-yl]ethanone

C20H28N6O3 — CID 75529398

IUPAC1-[4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(4-pyridin-3-yltriazol-1-yl)methyl]cyclopentyl]amino]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(N[C@@H]2C[C@H](Cn3cc(-c4cccnc4)nn3)[C@@H](O)[C@H]2O)CC1
InChIInChI=1S/C20H28N6O3/c1-13(27)25-7-4-16(5-8-25)22-17-9-15(19(28)20(17)29)11-26-12-18(23-24-26)14-3-2-6-21-10-14/h2-3,6,10,12,15-17,19-20,22,28-29H,4-5,7-9,11H2,1H3/t15-,17-,19-,20+/m1/s1
InChIKeyNJEHPINCZCKPOF-QOJCHSLYSA-N
MW400.48 g/mol
LogP0.05
Rot. Bonds5

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

1-[4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(4-pyridin-3-yltriazol-1-yl)methyl]cyclopentyl]amino]piperidin-1-yl]ethanone (PubChem CID 75529398) has the molecular formula C20H28N6O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is 1-[4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(4-pyridin-3-yltriazol-1-yl)methyl]cyclopentyl]amino]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(4-pyridin-3-yltriazol-1-yl)methyl]cyclopentyl]amino]piperidin-1-yl]ethanone
PubChem CID75529398
Molecular FormulaC20H28N6O3
Molecular Weight400.48 g/mol
Exact Mass400.22
IUPAC Name1-[4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(4-pyridin-3-yltriazol-1-yl)methyl]cyclopentyl]amino]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(N[C@@H]2C[C@H](Cn3cc(-c4cccnc4)nn3)[C@@H](O)[C@H]2O)CC1
InChIInChI=1S/C20H28N6O3/c1-13(27)25-7-4-16(5-8-25)22-17-9-15(19(28)20(17)29)11-26-12-18(23-24-26)14-3-2-6-21-10-14/h2-3,6,10,12,15-17,19-20,22,28-29H,4-5,7-9,11H2,1H3/t15-,17-,19-,20+/m1/s1
InChIKeyNJEHPINCZCKPOF-QOJCHSLYSA-N
XLogP0.05
TPSA116.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 50.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(4-pyridin-3-yltriazol-1-yl)methyl]cyclopentyl]amino]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(4-pyridin-3-yltriazol-1-yl)methyl]cyclopentyl]amino]piperidin-1-yl]ethanone (CID 75529398) is 1-[4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(4-pyridin-3-yltriazol-1-yl)methyl]cyclopentyl]amino]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(4-pyridin-3-yltriazol-1-yl)methyl]cyclopentyl]amino]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(4-pyridin-3-yltriazol-1-yl)methyl]cyclopentyl]amino]piperidin-1-yl]ethanone is CC(=O)N1CCC(N[C@@H]2C[C@H](Cn3cc(-c4cccnc4)nn3)[C@@H](O)[C@H]2O)CC1.
What is the InChIKey of 1-[4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(4-pyridin-3-yltriazol-1-yl)methyl]cyclopentyl]amino]piperidin-1-yl]ethanone?
The InChIKey is NJEHPINCZCKPOF-QOJCHSLYSA-N. The full InChI is InChI=1S/C20H28N6O3/c1-13(27)25-7-4-16(5-8-25)22-17-9-15(19(28)20(17)29)11-26-12-18(23-24-26)14-3-2-6-21-10-14/h2-3,6,10,12,15-17,19-20,22,28-29H,4-5,7-9,11H2,1H3/t15-,17-,19-,20+/m1/s1.
What are the key properties of 1-[4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(4-pyridin-3-yltriazol-1-yl)methyl]cyclopentyl]amino]piperidin-1-yl]ethanone?
1-[4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(4-pyridin-3-yltriazol-1-yl)methyl]cyclopentyl]amino]piperidin-1-yl]ethanone has a molecular weight of 400.48 g/mol, XLogP of 0.05, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(4-pyridin-3-yltriazol-1-yl)methyl]cyclopentyl]amino]piperidin-1-yl]ethanone is sourced from PubChem (CID 75529398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).