(3S,4S)-4-(2-piperazin-1-ylquinazolin-4-yl)oxyoxolan-3-ol;hydrochloride

C16H21ClN4O3 — CID 67581998

IUPAC(3S,4S)-4-(2-piperazin-1-ylquinazolin-4-yl)oxyoxolan-3-ol;hydrochloride
SMILESCl.O[C@H]1COC[C@@H]1Oc1nc(N2CCNCC2)nc2ccccc12
InChIInChI=1S/C16H20N4O3.ClH/c21-13-9-22-10-14(13)23-15-11-3-1-2-4-12(11)18-16(19-15)20-7-5-17-6-8-20;/h1-4,13-14,17,21H,5-10H2;1H/t13-,14-;/m0./s1
InChIKeySEELIGPTBNOOBI-IODNYQNNSA-N
MW352.82 g/mol
LogP0.60
Rot. Bonds3

About (3S,4S)-4-(2-piperazin-1-ylquinazolin-4-yl)oxyoxolan-3-ol;hydrochloride

(3S,4S)-4-(2-piperazin-1-ylquinazolin-4-yl)oxyoxolan-3-ol;hydrochloride (PubChem CID 67581998) has the molecular formula C16H21ClN4O3 and a molecular weight of 352.82 g/mol. Its IUPAC name is (3S,4S)-4-(2-piperazin-1-ylquinazolin-4-yl)oxyoxolan-3-ol;hydrochloride.

Molecular Properties

Compound Name(3S,4S)-4-(2-piperazin-1-ylquinazolin-4-yl)oxyoxolan-3-ol;hydrochloride
PubChem CID67581998
Molecular FormulaC16H21ClN4O3
Molecular Weight352.82 g/mol
Exact Mass352.13
IUPAC Name(3S,4S)-4-(2-piperazin-1-ylquinazolin-4-yl)oxyoxolan-3-ol;hydrochloride
SMILESCl.O[C@H]1COC[C@@H]1Oc1nc(N2CCNCC2)nc2ccccc12
InChIInChI=1S/C16H20N4O3.ClH/c21-13-9-22-10-14(13)23-15-11-3-1-2-4-12(11)18-16(19-15)20-7-5-17-6-8-20;/h1-4,13-14,17,21H,5-10H2;1H/t13-,14-;/m0./s1
InChIKeySEELIGPTBNOOBI-IODNYQNNSA-N
XLogP0.60
TPSA79.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.82
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3S,4S)-4-(2-piperazin-1-ylquinazolin-4-yl)oxyoxolan-3-ol;hydrochloride with MolForge

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Related Compounds

acetic acid;cis-(1S,2R)-2-(2-piperazin-1-ylquinazolin-4-yl)oxycyclopentan-1-ol
CID 67754208
[(1S,2R)-2-(2-piperazin-1-ylquinazolin-4-yl)oxycyclopentyl] acetate
CID 15409131
(E)-4-(2-piperazin-1-ylquinazolin-4-yl)oxybut-2-en-1-ol
CID 67754103
(2S,3S)-1-(2-piperazin-1-ylquinazolin-4-yl)oxybutane-2,3-diol
CID 57153789
[2-hydroxy-3-(2-piperazin-1-ylquinazolin-4-yl)oxypropyl] acetate
CID 22375274
4-[(2-piperazin-1-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)oxy]cyclopentane-1,2,3-triol
CID 139764328
N-(2,4-dimethoxyphenyl)-2-piperazin-1-ylquinazolin-4-amine
CID 1290462
4-methyl-2-piperazin-1-ylquinoline
CID 598754
benzyl 4-[4-(4-hydroxycyclopent-2-en-1-yl)oxyquinazolin-2-yl]piperazine-1-carboxylate
CID 67754127
2-methyl-4-piperazin-1-ylquinoline;hydrochloride
CID 17040066
4,8-dimethoxy-2-piperazin-1-ylquinazoline
CID 139659464
N-(5-methyl-1H-pyrazol-3-yl)-2-piperazin-1-ylquinazolin-4-amine
CID 11990505

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(2-piperazin-1-ylquinazolin-4-yl)oxyoxolan-3-ol;hydrochloride?
The IUPAC name of (3S,4S)-4-(2-piperazin-1-ylquinazolin-4-yl)oxyoxolan-3-ol;hydrochloride (CID 67581998) is (3S,4S)-4-(2-piperazin-1-ylquinazolin-4-yl)oxyoxolan-3-ol;hydrochloride.
What is the SMILES notation for (3S,4S)-4-(2-piperazin-1-ylquinazolin-4-yl)oxyoxolan-3-ol;hydrochloride?
The canonical SMILES for (3S,4S)-4-(2-piperazin-1-ylquinazolin-4-yl)oxyoxolan-3-ol;hydrochloride is Cl.O[C@H]1COC[C@@H]1Oc1nc(N2CCNCC2)nc2ccccc12.
What is the InChIKey of (3S,4S)-4-(2-piperazin-1-ylquinazolin-4-yl)oxyoxolan-3-ol;hydrochloride?
The InChIKey is SEELIGPTBNOOBI-IODNYQNNSA-N. The full InChI is InChI=1S/C16H20N4O3.ClH/c21-13-9-22-10-14(13)23-15-11-3-1-2-4-12(11)18-16(19-15)20-7-5-17-6-8-20;/h1-4,13-14,17,21H,5-10H2;1H/t13-,14-;/m0./s1.
What are the key properties of (3S,4S)-4-(2-piperazin-1-ylquinazolin-4-yl)oxyoxolan-3-ol;hydrochloride?
(3S,4S)-4-(2-piperazin-1-ylquinazolin-4-yl)oxyoxolan-3-ol;hydrochloride has a molecular weight of 352.82 g/mol, XLogP of 0.60, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(2-piperazin-1-ylquinazolin-4-yl)oxyoxolan-3-ol;hydrochloride is sourced from PubChem (CID 67581998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).