(1S,2R,3R,5R)-3-[[4-(methoxymethyl)triazol-1-yl]methyl]-5-(pyridin-3-ylmethylamino)cyclopentane-1,2-diol

C16H23N5O3 — CID 75529414

IUPAC(1S,2R,3R,5R)-3-[[4-(methoxymethyl)triazol-1-yl]methyl]-5-(pyridin-3-ylmethylamino)cyclopentane-1,2-diol
SMILESCOCc1cn(C[C@H]2C[C@@H](NCc3cccnc3)[C@H](O)[C@@H]2O)nn1
InChIInChI=1S/C16H23N5O3/c1-24-10-13-9-21(20-19-13)8-12-5-14(16(23)15(12)22)18-7-11-3-2-4-17-6-11/h2-4,6,9,12,14-16,18,22-23H,5,7-8,10H2,1H3/t12-,14-,15-,16+/m1/s1
InChIKeyXDJYIBVZQCAINN-MIGQKNRLSA-N
MW333.39 g/mol
LogP-0.28
Rot. Bonds7

About (1S,2R,3R,5R)-3-[[4-(methoxymethyl)triazol-1-yl]methyl]-5-(pyridin-3-ylmethylamino)cyclopentane-1,2-diol

(1S,2R,3R,5R)-3-[[4-(methoxymethyl)triazol-1-yl]methyl]-5-(pyridin-3-ylmethylamino)cyclopentane-1,2-diol (PubChem CID 75529414) has the molecular formula C16H23N5O3 and a molecular weight of 333.39 g/mol. Its IUPAC name is (1S,2R,3R,5R)-3-[[4-(methoxymethyl)triazol-1-yl]methyl]-5-(pyridin-3-ylmethylamino)cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1S,2R,3R,5R)-3-[[4-(methoxymethyl)triazol-1-yl]methyl]-5-(pyridin-3-ylmethylamino)cyclopentane-1,2-diol
PubChem CID75529414
Molecular FormulaC16H23N5O3
Molecular Weight333.39 g/mol
Exact Mass333.18
IUPAC Name(1S,2R,3R,5R)-3-[[4-(methoxymethyl)triazol-1-yl]methyl]-5-(pyridin-3-ylmethylamino)cyclopentane-1,2-diol
SMILESCOCc1cn(C[C@H]2C[C@@H](NCc3cccnc3)[C@H](O)[C@@H]2O)nn1
InChIInChI=1S/C16H23N5O3/c1-24-10-13-9-21(20-19-13)8-12-5-14(16(23)15(12)22)18-7-11-3-2-4-17-6-11/h2-4,6,9,12,14-16,18,22-23H,5,7-8,10H2,1H3/t12-,14-,15-,16+/m1/s1
InChIKeyXDJYIBVZQCAINN-MIGQKNRLSA-N
XLogP-0.28
TPSA105.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 5-0.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,5R)-3-[[4-(methoxymethyl)triazol-1-yl]methyl]-5-(pyridin-3-ylmethylamino)cyclopentane-1,2-diol?
The IUPAC name of (1S,2R,3R,5R)-3-[[4-(methoxymethyl)triazol-1-yl]methyl]-5-(pyridin-3-ylmethylamino)cyclopentane-1,2-diol (CID 75529414) is (1S,2R,3R,5R)-3-[[4-(methoxymethyl)triazol-1-yl]methyl]-5-(pyridin-3-ylmethylamino)cyclopentane-1,2-diol.
What is the SMILES notation for (1S,2R,3R,5R)-3-[[4-(methoxymethyl)triazol-1-yl]methyl]-5-(pyridin-3-ylmethylamino)cyclopentane-1,2-diol?
The canonical SMILES for (1S,2R,3R,5R)-3-[[4-(methoxymethyl)triazol-1-yl]methyl]-5-(pyridin-3-ylmethylamino)cyclopentane-1,2-diol is COCc1cn(C[C@H]2C[C@@H](NCc3cccnc3)[C@H](O)[C@@H]2O)nn1.
What is the InChIKey of (1S,2R,3R,5R)-3-[[4-(methoxymethyl)triazol-1-yl]methyl]-5-(pyridin-3-ylmethylamino)cyclopentane-1,2-diol?
The InChIKey is XDJYIBVZQCAINN-MIGQKNRLSA-N. The full InChI is InChI=1S/C16H23N5O3/c1-24-10-13-9-21(20-19-13)8-12-5-14(16(23)15(12)22)18-7-11-3-2-4-17-6-11/h2-4,6,9,12,14-16,18,22-23H,5,7-8,10H2,1H3/t12-,14-,15-,16+/m1/s1.
What are the key properties of (1S,2R,3R,5R)-3-[[4-(methoxymethyl)triazol-1-yl]methyl]-5-(pyridin-3-ylmethylamino)cyclopentane-1,2-diol?
(1S,2R,3R,5R)-3-[[4-(methoxymethyl)triazol-1-yl]methyl]-5-(pyridin-3-ylmethylamino)cyclopentane-1,2-diol has a molecular weight of 333.39 g/mol, XLogP of -0.28, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,5R)-3-[[4-(methoxymethyl)triazol-1-yl]methyl]-5-(pyridin-3-ylmethylamino)cyclopentane-1,2-diol is sourced from PubChem (CID 75529414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).