2-[[(2S)-1,4-dioxan-2-yl]methyl]-7-(hydroxymethyl)-4,5-dihydrobenzo[g]indazole-9-carbonitrile

C18H19N3O3 — CID 176905772

IUPAC2-[[(2S)-1,4-dioxan-2-yl]methyl]-7-(hydroxymethyl)-4,5-dihydrobenzo[g]indazole-9-carbonitrile
SMILESN#Cc1cc(CO)cc2c1-c1nn(C[C@H]3COCCO3)cc1CC2
InChIInChI=1S/C18H19N3O3/c19-7-15-6-12(10-22)5-13-1-2-14-8-21(20-18(14)17(13)15)9-16-11-23-3-4-24-16/h5-6,8,16,22H,1-4,9-11H2/t16-/m0/s1
InChIKeyDRQFDKHDXXPEEN-INIZCTEOSA-N
MW325.37 g/mol
LogP1.43
Rot. Bonds3

About 2-[[(2S)-1,4-dioxan-2-yl]methyl]-7-(hydroxymethyl)-4,5-dihydrobenzo[g]indazole-9-carbonitrile

2-[[(2S)-1,4-dioxan-2-yl]methyl]-7-(hydroxymethyl)-4,5-dihydrobenzo[g]indazole-9-carbonitrile (PubChem CID 176905772) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is 2-[[(2S)-1,4-dioxan-2-yl]methyl]-7-(hydroxymethyl)-4,5-dihydrobenzo[g]indazole-9-carbonitrile.

Molecular Properties

Compound Name2-[[(2S)-1,4-dioxan-2-yl]methyl]-7-(hydroxymethyl)-4,5-dihydrobenzo[g]indazole-9-carbonitrile
PubChem CID176905772
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC Name2-[[(2S)-1,4-dioxan-2-yl]methyl]-7-(hydroxymethyl)-4,5-dihydrobenzo[g]indazole-9-carbonitrile
SMILESN#Cc1cc(CO)cc2c1-c1nn(C[C@H]3COCCO3)cc1CC2
InChIInChI=1S/C18H19N3O3/c19-7-15-6-12(10-22)5-13-1-2-14-8-21(20-18(14)17(13)15)9-16-11-23-3-4-24-16/h5-6,8,16,22H,1-4,9-11H2/t16-/m0/s1
InChIKeyDRQFDKHDXXPEEN-INIZCTEOSA-N
XLogP1.43
TPSA80.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

9-cyano-2-[[(2S)-1,4-dioxan-2-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]-4,5-dihydrobenzo[g]indazole-7-carboxamide
CID 171830272
14-chloro-4-[[(2S)-1,4-dioxan-2-yl]methyl]-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene-12-carboxylic acid
CID 171830382
4-[[(2S)-1,4-dioxan-2-yl]methyl]-14-methyl-N-(1,3-oxazol-2-ylmethyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene-12-carboxamide
CID 171830345
2-[[(2R)-1,4-dioxan-2-yl]methyl]-8-methyl-N-(oxolan-2-ylmethyl)-4,5-dihydrofuro[2,3-g]indazole-7-carboxamide
CID 156790624
8-cyclopropyl-2-(1,4-dioxan-2-ylmethyl)-N-[[(2R)-1,4-dioxan-2-yl]methyl]-4,5-dihydrofuro[2,3-g]indazole-7-carboxamide
CID 156517989
8-cyclopropyl-N-[[(2R)-1,4-dioxan-2-yl]methyl]-2-[[(2S)-1,4-dioxan-2-yl]methyl]-4,5-dihydrofuro[2,3-g]indazole-7-carboxamide
CID 156790657
8-(difluoromethyl)-N-[[(2R)-1,4-dioxan-2-yl]methyl]-2-[[(2S)-1,4-dioxan-2-yl]methyl]-4,5-dihydrofuro[2,3-g]indazole-7-carboxamide
CID 156517186
N-[[(2R)-1,4-dioxan-2-yl]methyl]-8-methyl-2-[[(2S)-oxolan-2-yl]methyl]-4,5-dihydrofuro[2,3-g]indazole-7-carboxamide
CID 156517499
8-(1,1-difluoroethyl)-N,2-bis[[(2S)-1,4-dioxan-2-yl]methyl]-4,5-dihydrofuro[2,3-g]indazole-7-carboxamide
CID 156517584
2-[[(2S)-1,4-dioxan-2-yl]methyl]-N-[(5-methylpyrazin-2-yl)methyl]-9-(trifluoromethyl)-4,5-dihydropyrazolo[3,4-f]quinoline-7-carboxamide
CID 171830232
2-[[(2S)-1,4-dioxan-2-yl]methyl]-N-[2-(4-methyltriazol-1-yl)ethyl]-8-(trifluoromethyl)-4,5-dihydrofuro[2,3-g]indazole-7-carboxamide
CID 156517577
N-[[(2R)-1,4-dioxan-2-yl]methyl]-8-methyl-2-(pyrimidin-2-ylmethyl)-4,5-dihydrofuro[2,3-g]indazole-7-carboxamide
CID 156517484

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1,4-dioxan-2-yl]methyl]-7-(hydroxymethyl)-4,5-dihydrobenzo[g]indazole-9-carbonitrile?
The IUPAC name of 2-[[(2S)-1,4-dioxan-2-yl]methyl]-7-(hydroxymethyl)-4,5-dihydrobenzo[g]indazole-9-carbonitrile (CID 176905772) is 2-[[(2S)-1,4-dioxan-2-yl]methyl]-7-(hydroxymethyl)-4,5-dihydrobenzo[g]indazole-9-carbonitrile.
What is the SMILES notation for 2-[[(2S)-1,4-dioxan-2-yl]methyl]-7-(hydroxymethyl)-4,5-dihydrobenzo[g]indazole-9-carbonitrile?
The canonical SMILES for 2-[[(2S)-1,4-dioxan-2-yl]methyl]-7-(hydroxymethyl)-4,5-dihydrobenzo[g]indazole-9-carbonitrile is N#Cc1cc(CO)cc2c1-c1nn(C[C@H]3COCCO3)cc1CC2.
What is the InChIKey of 2-[[(2S)-1,4-dioxan-2-yl]methyl]-7-(hydroxymethyl)-4,5-dihydrobenzo[g]indazole-9-carbonitrile?
The InChIKey is DRQFDKHDXXPEEN-INIZCTEOSA-N. The full InChI is InChI=1S/C18H19N3O3/c19-7-15-6-12(10-22)5-13-1-2-14-8-21(20-18(14)17(13)15)9-16-11-23-3-4-24-16/h5-6,8,16,22H,1-4,9-11H2/t16-/m0/s1.
What are the key properties of 2-[[(2S)-1,4-dioxan-2-yl]methyl]-7-(hydroxymethyl)-4,5-dihydrobenzo[g]indazole-9-carbonitrile?
2-[[(2S)-1,4-dioxan-2-yl]methyl]-7-(hydroxymethyl)-4,5-dihydrobenzo[g]indazole-9-carbonitrile has a molecular weight of 325.37 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-1,4-dioxan-2-yl]methyl]-7-(hydroxymethyl)-4,5-dihydrobenzo[g]indazole-9-carbonitrile is sourced from PubChem (CID 176905772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).