(3S,4S)-3-(hydroxymethyl)-1-(4-methylphthalazin-1-yl)-3-propylpiperidin-4-ol

C18H25N3O2 — CID 155507875

IUPAC(3S,4S)-3-(hydroxymethyl)-1-(4-methylphthalazin-1-yl)-3-propylpiperidin-4-ol
SMILESCCC[C@@]1(CO)CN(c2nnc(C)c3ccccc23)CC[C@@H]1O
InChIInChI=1S/C18H25N3O2/c1-3-9-18(12-22)11-21(10-8-16(18)23)17-15-7-5-4-6-14(15)13(2)19-20-17/h4-7,16,22-23H,3,8-12H2,1-2H3/t16-,18-/m0/s1
InChIKeyMIFRFKLTBWGPPV-WMZOPIPTSA-N
MW315.42 g/mol
LogP2.29
Rot. Bonds4

About (3S,4S)-3-(hydroxymethyl)-1-(4-methylphthalazin-1-yl)-3-propylpiperidin-4-ol

(3S,4S)-3-(hydroxymethyl)-1-(4-methylphthalazin-1-yl)-3-propylpiperidin-4-ol (PubChem CID 155507875) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is (3S,4S)-3-(hydroxymethyl)-1-(4-methylphthalazin-1-yl)-3-propylpiperidin-4-ol.

Molecular Properties

Compound Name(3S,4S)-3-(hydroxymethyl)-1-(4-methylphthalazin-1-yl)-3-propylpiperidin-4-ol
PubChem CID155507875
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Name(3S,4S)-3-(hydroxymethyl)-1-(4-methylphthalazin-1-yl)-3-propylpiperidin-4-ol
SMILESCCC[C@@]1(CO)CN(c2nnc(C)c3ccccc23)CC[C@@H]1O
InChIInChI=1S/C18H25N3O2/c1-3-9-18(12-22)11-21(10-8-16(18)23)17-15-7-5-4-6-14(15)13(2)19-20-17/h4-7,16,22-23H,3,8-12H2,1-2H3/t16-,18-/m0/s1
InChIKeyMIFRFKLTBWGPPV-WMZOPIPTSA-N
XLogP2.29
TPSA69.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-(hydroxymethyl)-1-(4-methylphthalazin-1-yl)-3-propylpiperidin-4-ol?
The IUPAC name of (3S,4S)-3-(hydroxymethyl)-1-(4-methylphthalazin-1-yl)-3-propylpiperidin-4-ol (CID 155507875) is (3S,4S)-3-(hydroxymethyl)-1-(4-methylphthalazin-1-yl)-3-propylpiperidin-4-ol.
What is the SMILES notation for (3S,4S)-3-(hydroxymethyl)-1-(4-methylphthalazin-1-yl)-3-propylpiperidin-4-ol?
The canonical SMILES for (3S,4S)-3-(hydroxymethyl)-1-(4-methylphthalazin-1-yl)-3-propylpiperidin-4-ol is CCC[C@@]1(CO)CN(c2nnc(C)c3ccccc23)CC[C@@H]1O.
What is the InChIKey of (3S,4S)-3-(hydroxymethyl)-1-(4-methylphthalazin-1-yl)-3-propylpiperidin-4-ol?
The InChIKey is MIFRFKLTBWGPPV-WMZOPIPTSA-N. The full InChI is InChI=1S/C18H25N3O2/c1-3-9-18(12-22)11-21(10-8-16(18)23)17-15-7-5-4-6-14(15)13(2)19-20-17/h4-7,16,22-23H,3,8-12H2,1-2H3/t16-,18-/m0/s1.
What are the key properties of (3S,4S)-3-(hydroxymethyl)-1-(4-methylphthalazin-1-yl)-3-propylpiperidin-4-ol?
(3S,4S)-3-(hydroxymethyl)-1-(4-methylphthalazin-1-yl)-3-propylpiperidin-4-ol has a molecular weight of 315.42 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-(hydroxymethyl)-1-(4-methylphthalazin-1-yl)-3-propylpiperidin-4-ol is sourced from PubChem (CID 155507875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).