(2S,3R)-3-[4-[(2S)-2-hydroxypropyl]-7-(pyridin-4-ylmethyl)-1,4,7-triazonan-1-yl]butane-1,2,4-triol

C19H34N4O4 — CID 165144538

IUPAC(2S,3R)-3-[4-[(2S)-2-hydroxypropyl]-7-(pyridin-4-ylmethyl)-1,4,7-triazonan-1-yl]butane-1,2,4-triol
SMILESC[C@H](O)CN1CCN(Cc2ccncc2)CCN([C@H](CO)[C@H](O)CO)CC1
InChIInChI=1S/C19H34N4O4/c1-16(26)12-21-6-7-22(13-17-2-4-20-5-3-17)9-11-23(10-8-21)18(14-24)19(27)15-25/h2-5,16,18-19,24-27H,6-15H2,1H3/t16-,18+,19+/m0/s1
InChIKeyXZZJGZPSPWCLQG-QXAKKESOSA-N
MW382.51 g/mol
LogP-1.40
Rot. Bonds8

About (2S,3R)-3-[4-[(2S)-2-hydroxypropyl]-7-(pyridin-4-ylmethyl)-1,4,7-triazonan-1-yl]butane-1,2,4-triol

(2S,3R)-3-[4-[(2S)-2-hydroxypropyl]-7-(pyridin-4-ylmethyl)-1,4,7-triazonan-1-yl]butane-1,2,4-triol (PubChem CID 165144538) has the molecular formula C19H34N4O4 and a molecular weight of 382.51 g/mol. Its IUPAC name is (2S,3R)-3-[4-[(2S)-2-hydroxypropyl]-7-(pyridin-4-ylmethyl)-1,4,7-triazonan-1-yl]butane-1,2,4-triol.

Molecular Properties

Compound Name(2S,3R)-3-[4-[(2S)-2-hydroxypropyl]-7-(pyridin-4-ylmethyl)-1,4,7-triazonan-1-yl]butane-1,2,4-triol
PubChem CID165144538
Molecular FormulaC19H34N4O4
Molecular Weight382.51 g/mol
Exact Mass382.26
IUPAC Name(2S,3R)-3-[4-[(2S)-2-hydroxypropyl]-7-(pyridin-4-ylmethyl)-1,4,7-triazonan-1-yl]butane-1,2,4-triol
SMILESC[C@H](O)CN1CCN(Cc2ccncc2)CCN([C@H](CO)[C@H](O)CO)CC1
InChIInChI=1S/C19H34N4O4/c1-16(26)12-21-6-7-22(13-17-2-4-20-5-3-17)9-11-23(10-8-21)18(14-24)19(27)15-25/h2-5,16,18-19,24-27H,6-15H2,1H3/t16-,18+,19+/m0/s1
InChIKeyXZZJGZPSPWCLQG-QXAKKESOSA-N
XLogP-1.40
TPSA103.53 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 5-1.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[4,7-bis[(2R,3S)-1,3,4-trihydroxybutan-2-yl]-1,4,7-triazonan-1-yl]methyl]benzoate
CID 171758859
1-(pyridin-4-ylmethyl)-4-[[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]methyl]piperazine
CID 132515507
1-phenyl-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanol
CID 111462476
[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-[1-(pyridin-4-ylmethyl)pyrrol-2-yl]methanone
CID 95607277
(1S)-1-(3-chlorophenyl)-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanol
CID 92764459
3-[4-(2-hydroxypropyl)piperazin-1-yl]propane-1,2-diol
CID 139832285
(2R)-2-(4-benzylpiperazin-1-yl)propan-1-ol
CID 129395668
(2S)-1-[4-[(2S)-2-hydroxypropyl]-7-[(4-methoxyphenyl)methyl]-1,4,7-triazonan-1-yl]propan-2-olate;iron(4+);hydrate
CID 153461661
1-[4,7-bis(2-hydroxypropyl)-1,4,7-triazonan-1-yl]propan-2-ol
CID 4961557
(2S)-1-[4,7-bis[(2S)-2-hydroxypropyl]-1,4,7-triazonan-1-yl]propan-2-ol
CID 10935575
(2S)-1-[4-[[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-7-[(2S)-2-hydroxypropyl]-1,4,7-triazonan-1-yl]propan-2-ol
CID 159707663
methyl 5-[(1S)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethyl]furan-2-carboxylate
CID 97058450

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[4-[(2S)-2-hydroxypropyl]-7-(pyridin-4-ylmethyl)-1,4,7-triazonan-1-yl]butane-1,2,4-triol?
The IUPAC name of (2S,3R)-3-[4-[(2S)-2-hydroxypropyl]-7-(pyridin-4-ylmethyl)-1,4,7-triazonan-1-yl]butane-1,2,4-triol (CID 165144538) is (2S,3R)-3-[4-[(2S)-2-hydroxypropyl]-7-(pyridin-4-ylmethyl)-1,4,7-triazonan-1-yl]butane-1,2,4-triol.
What is the SMILES notation for (2S,3R)-3-[4-[(2S)-2-hydroxypropyl]-7-(pyridin-4-ylmethyl)-1,4,7-triazonan-1-yl]butane-1,2,4-triol?
The canonical SMILES for (2S,3R)-3-[4-[(2S)-2-hydroxypropyl]-7-(pyridin-4-ylmethyl)-1,4,7-triazonan-1-yl]butane-1,2,4-triol is C[C@H](O)CN1CCN(Cc2ccncc2)CCN([C@H](CO)[C@H](O)CO)CC1.
What is the InChIKey of (2S,3R)-3-[4-[(2S)-2-hydroxypropyl]-7-(pyridin-4-ylmethyl)-1,4,7-triazonan-1-yl]butane-1,2,4-triol?
The InChIKey is XZZJGZPSPWCLQG-QXAKKESOSA-N. The full InChI is InChI=1S/C19H34N4O4/c1-16(26)12-21-6-7-22(13-17-2-4-20-5-3-17)9-11-23(10-8-21)18(14-24)19(27)15-25/h2-5,16,18-19,24-27H,6-15H2,1H3/t16-,18+,19+/m0/s1.
What are the key properties of (2S,3R)-3-[4-[(2S)-2-hydroxypropyl]-7-(pyridin-4-ylmethyl)-1,4,7-triazonan-1-yl]butane-1,2,4-triol?
(2S,3R)-3-[4-[(2S)-2-hydroxypropyl]-7-(pyridin-4-ylmethyl)-1,4,7-triazonan-1-yl]butane-1,2,4-triol has a molecular weight of 382.51 g/mol, XLogP of -1.40, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[4-[(2S)-2-hydroxypropyl]-7-(pyridin-4-ylmethyl)-1,4,7-triazonan-1-yl]butane-1,2,4-triol is sourced from PubChem (CID 165144538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).