(S)-[1-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]piperidin-4-yl]-pyridin-3-ylmethanol

C24H28N4O3 — CID 42521687

IUPAC(S)-[1-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]piperidin-4-yl]-pyridin-3-ylmethanol
SMILESCn1cc(CN2CCC([C@H](O)c3cccnc3)CC2)c(-c2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C24H28N4O3/c1-27-15-20(23(26-27)18-4-5-21-22(13-18)31-12-11-30-21)16-28-9-6-17(7-10-28)24(29)19-3-2-8-25-14-19/h2-5,8,13-15,17,24,29H,6-7,9-12,16H2,1H3/t24-/m0/s1
InChIKeyZHGQKQQNXBEIMQ-DEOSSOPVSA-N
MW420.51 g/mol
LogP3.20
Rot. Bonds5

About (S)-[1-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]piperidin-4-yl]-pyridin-3-ylmethanol

(S)-[1-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]piperidin-4-yl]-pyridin-3-ylmethanol (PubChem CID 42521687) has the molecular formula C24H28N4O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is (S)-[1-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]piperidin-4-yl]-pyridin-3-ylmethanol.

Molecular Properties

Compound Name(S)-[1-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]piperidin-4-yl]-pyridin-3-ylmethanol
PubChem CID42521687
Molecular FormulaC24H28N4O3
Molecular Weight420.51 g/mol
Exact Mass420.22
IUPAC Name(S)-[1-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]piperidin-4-yl]-pyridin-3-ylmethanol
SMILESCn1cc(CN2CCC([C@H](O)c3cccnc3)CC2)c(-c2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C24H28N4O3/c1-27-15-20(23(26-27)18-4-5-21-22(13-18)31-12-11-30-21)16-28-9-6-17(7-10-28)24(29)19-3-2-8-25-14-19/h2-5,8,13-15,17,24,29H,6-7,9-12,16H2,1H3/t24-/m0/s1
InChIKeyZHGQKQQNXBEIMQ-DEOSSOPVSA-N
XLogP3.20
TPSA72.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (S)-[1-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]piperidin-4-yl]-pyridin-3-ylmethanol?
The IUPAC name of (S)-[1-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]piperidin-4-yl]-pyridin-3-ylmethanol (CID 42521687) is (S)-[1-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]piperidin-4-yl]-pyridin-3-ylmethanol.
What is the SMILES notation for (S)-[1-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]piperidin-4-yl]-pyridin-3-ylmethanol?
The canonical SMILES for (S)-[1-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]piperidin-4-yl]-pyridin-3-ylmethanol is Cn1cc(CN2CCC([C@H](O)c3cccnc3)CC2)c(-c2ccc3c(c2)OCCO3)n1.
What is the InChIKey of (S)-[1-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]piperidin-4-yl]-pyridin-3-ylmethanol?
The InChIKey is ZHGQKQQNXBEIMQ-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H28N4O3/c1-27-15-20(23(26-27)18-4-5-21-22(13-18)31-12-11-30-21)16-28-9-6-17(7-10-28)24(29)19-3-2-8-25-14-19/h2-5,8,13-15,17,24,29H,6-7,9-12,16H2,1H3/t24-/m0/s1.
What are the key properties of (S)-[1-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]piperidin-4-yl]-pyridin-3-ylmethanol?
(S)-[1-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]piperidin-4-yl]-pyridin-3-ylmethanol has a molecular weight of 420.51 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-[1-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]piperidin-4-yl]-pyridin-3-ylmethanol is sourced from PubChem (CID 42521687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).