9-cyano-2-[[(2S)-1,4-dioxan-2-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]-4,5-dihydrobenzo[g]indazole-7-carboxamide

C23H26N4O4 — CID 171830272

IUPAC9-cyano-2-[[(2S)-1,4-dioxan-2-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]-4,5-dihydrobenzo[g]indazole-7-carboxamide
SMILESN#Cc1cc(C(=O)NC[C@@H]2CCCO2)cc2c1-c1nn(C[C@H]3COCCO3)cc1CC2
InChIInChI=1S/C23H26N4O4/c24-10-18-9-17(23(28)25-11-19-2-1-5-30-19)8-15-3-4-16-12-27(26-22(16)21(15)18)13-20-14-29-6-7-31-20/h8-9,12,19-20H,1-7,11,13-14H2,(H,25,28)/t19-,20-/m0/s1
InChIKeyONROFQZTBKRDDV-PMACEKPBSA-N
MW422.49 g/mol
LogP1.84
Rot. Bonds5

About 9-cyano-2-[[(2S)-1,4-dioxan-2-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]-4,5-dihydrobenzo[g]indazole-7-carboxamide

9-cyano-2-[[(2S)-1,4-dioxan-2-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]-4,5-dihydrobenzo[g]indazole-7-carboxamide (PubChem CID 171830272) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is 9-cyano-2-[[(2S)-1,4-dioxan-2-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]-4,5-dihydrobenzo[g]indazole-7-carboxamide.

Molecular Properties

Compound Name9-cyano-2-[[(2S)-1,4-dioxan-2-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]-4,5-dihydrobenzo[g]indazole-7-carboxamide
PubChem CID171830272
Molecular FormulaC23H26N4O4
Molecular Weight422.49 g/mol
Exact Mass422.20
IUPAC Name9-cyano-2-[[(2S)-1,4-dioxan-2-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]-4,5-dihydrobenzo[g]indazole-7-carboxamide
SMILESN#Cc1cc(C(=O)NC[C@@H]2CCCO2)cc2c1-c1nn(C[C@H]3COCCO3)cc1CC2
InChIInChI=1S/C23H26N4O4/c24-10-18-9-17(23(28)25-11-19-2-1-5-30-19)8-15-3-4-16-12-27(26-22(16)21(15)18)13-20-14-29-6-7-31-20/h8-9,12,19-20H,1-7,11,13-14H2,(H,25,28)/t19-,20-/m0/s1
InChIKeyONROFQZTBKRDDV-PMACEKPBSA-N
XLogP1.84
TPSA98.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 9-cyano-2-[[(2S)-1,4-dioxan-2-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]-4,5-dihydrobenzo[g]indazole-7-carboxamide with MolForge

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Related Compounds

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
2-[[(2S)-1,4-dioxan-2-yl]methyl]-7-(hydroxymethyl)-4,5-dihydrobenzo[g]indazole-9-carbonitrile
CID 176905772
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-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-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
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
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
4-[1-[[(2S)-1,4-dioxan-2-yl]methyl]-4-methylpyrazol-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]-3-(trifluoromethyl)benzamide
CID 176905630
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-(oxan-4-ylmethyl)-N-(oxolan-2-ylmethyl)-8-(trifluoromethyl)-4,5-dihydrofuro[2,3-g]indazole-7-carboxamide
CID 156790578
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 9-cyano-2-[[(2S)-1,4-dioxan-2-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]-4,5-dihydrobenzo[g]indazole-7-carboxamide?
The IUPAC name of 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) is 9-cyano-2-[[(2S)-1,4-dioxan-2-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]-4,5-dihydrobenzo[g]indazole-7-carboxamide.
What is the SMILES notation for 9-cyano-2-[[(2S)-1,4-dioxan-2-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]-4,5-dihydrobenzo[g]indazole-7-carboxamide?
The canonical SMILES for 9-cyano-2-[[(2S)-1,4-dioxan-2-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]-4,5-dihydrobenzo[g]indazole-7-carboxamide is N#Cc1cc(C(=O)NC[C@@H]2CCCO2)cc2c1-c1nn(C[C@H]3COCCO3)cc1CC2.
What is the InChIKey of 9-cyano-2-[[(2S)-1,4-dioxan-2-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]-4,5-dihydrobenzo[g]indazole-7-carboxamide?
The InChIKey is ONROFQZTBKRDDV-PMACEKPBSA-N. The full InChI is InChI=1S/C23H26N4O4/c24-10-18-9-17(23(28)25-11-19-2-1-5-30-19)8-15-3-4-16-12-27(26-22(16)21(15)18)13-20-14-29-6-7-31-20/h8-9,12,19-20H,1-7,11,13-14H2,(H,25,28)/t19-,20-/m0/s1.
What are the key properties of 9-cyano-2-[[(2S)-1,4-dioxan-2-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]-4,5-dihydrobenzo[g]indazole-7-carboxamide?
9-cyano-2-[[(2S)-1,4-dioxan-2-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]-4,5-dihydrobenzo[g]indazole-7-carboxamide has a molecular weight of 422.49 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cyano-2-[[(2S)-1,4-dioxan-2-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]-4,5-dihydrobenzo[g]indazole-7-carboxamide is sourced from PubChem (CID 171830272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).