(3R,4R)-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)piperidin-3-ol

C23H30N4O4 — CID 28739874

IUPAC(3R,4R)-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)piperidin-3-ol
SMILESCOc1cc(CN2CC[C@@H](N3CCN(c4ccccn4)CC3)[C@H](O)C2)cc2c1OCO2
InChIInChI=1S/C23H30N4O4/c1-29-20-12-17(13-21-23(20)31-16-30-21)14-25-7-5-18(19(28)15-25)26-8-10-27(11-9-26)22-4-2-3-6-24-22/h2-4,6,12-13,18-19,28H,5,7-11,14-16H2,1H3/t18-,19-/m1/s1
InChIKeyOVUUSHVGGSTFRU-RTBURBONSA-N
MW426.52 g/mol
LogP1.58
Rot. Bonds5

About (3R,4R)-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)piperidin-3-ol

(3R,4R)-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)piperidin-3-ol (PubChem CID 28739874) has the molecular formula C23H30N4O4 and a molecular weight of 426.52 g/mol. Its IUPAC name is (3R,4R)-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)piperidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)piperidin-3-ol
PubChem CID28739874
Molecular FormulaC23H30N4O4
Molecular Weight426.52 g/mol
Exact Mass426.23
IUPAC Name(3R,4R)-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)piperidin-3-ol
SMILESCOc1cc(CN2CC[C@@H](N3CCN(c4ccccn4)CC3)[C@H](O)C2)cc2c1OCO2
InChIInChI=1S/C23H30N4O4/c1-29-20-12-17(13-21-23(20)31-16-30-21)14-25-7-5-18(19(28)15-25)26-8-10-27(11-9-26)22-4-2-3-6-24-22/h2-4,6,12-13,18-19,28H,5,7-11,14-16H2,1H3/t18-,19-/m1/s1
InChIKeyOVUUSHVGGSTFRU-RTBURBONSA-N
XLogP1.58
TPSA70.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(3R,4R)-1-[(3,4-difluorophenyl)methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)piperidin-3-ol
CID 29256798
(3R,4R)-1-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)piperidin-3-ol
CID 26329721
2-[[1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]oxymethyl]pyridine
CID 56904179
(3R,4R)-1-(3-methylsulfanylpropyl)-4-(4-pyridin-2-ylpiperazin-1-yl)piperidin-3-ol
CID 28784303
(3S,4S)-1-[(3-methylsulfanylphenyl)methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol
CID 56852485
(3R,4R)-1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-4-morpholin-4-ylpiperidin-3-ol
CID 26390770
(3S,4S)-1-[(4-cyclopentyloxyphenyl)methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol
CID 56710189
4-[1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]pyrimidine
CID 74246946
(3R,4R)-1-[(E)-3-(furan-2-yl)-2-methylprop-2-enyl]-4-(4-pyridin-2-ylpiperazin-1-yl)piperidin-3-ol
CID 56709992
(3S,4S)-1-(pyridin-3-ylmethyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol
CID 45251467
(2S)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-methyl-1,4-oxazepane
CID 99930964
1-[(4-chlorophenyl)methyl]-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazine
CID 1352847

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)piperidin-3-ol?
The IUPAC name of (3R,4R)-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)piperidin-3-ol (CID 28739874) is (3R,4R)-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)piperidin-3-ol.
What is the SMILES notation for (3R,4R)-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)piperidin-3-ol?
The canonical SMILES for (3R,4R)-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)piperidin-3-ol is COc1cc(CN2CC[C@@H](N3CCN(c4ccccn4)CC3)[C@H](O)C2)cc2c1OCO2.
What is the InChIKey of (3R,4R)-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)piperidin-3-ol?
The InChIKey is OVUUSHVGGSTFRU-RTBURBONSA-N. The full InChI is InChI=1S/C23H30N4O4/c1-29-20-12-17(13-21-23(20)31-16-30-21)14-25-7-5-18(19(28)15-25)26-8-10-27(11-9-26)22-4-2-3-6-24-22/h2-4,6,12-13,18-19,28H,5,7-11,14-16H2,1H3/t18-,19-/m1/s1.
What are the key properties of (3R,4R)-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)piperidin-3-ol?
(3R,4R)-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)piperidin-3-ol has a molecular weight of 426.52 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)piperidin-3-ol is sourced from PubChem (CID 28739874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).