(2-hydroxy-2-methylpropyl) 2-[5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1H-benzo[g]indazol-4-yl]acetate

C28H25N3O4 — CID 123470248

IUPAC(2-hydroxy-2-methylpropyl) 2-[5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1H-benzo[g]indazol-4-yl]acetate
SMILESCC(C)(O)COC(=O)Cc1c(-c2ccc3c4c(ccnc24)CCO3)c2ccccc2c2[nH]ncc12
InChIInChI=1S/C28H25N3O4/c1-28(2,33)15-35-23(32)13-20-21-14-30-31-26(21)18-6-4-3-5-17(18)25(20)19-7-8-22-24-16(10-12-34-22)9-11-29-27(19)24/h3-9,11,14,33H,10,12-13,15H2,1-2H3,(H,30,31)
InChIKeySDYCCHULLDGIFD-UHFFFAOYSA-N
MW467.53 g/mol
LogP4.72
Rot. Bonds5

About (2-hydroxy-2-methylpropyl) 2-[5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1H-benzo[g]indazol-4-yl]acetate

(2-hydroxy-2-methylpropyl) 2-[5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1H-benzo[g]indazol-4-yl]acetate (PubChem CID 123470248) has the molecular formula C28H25N3O4 and a molecular weight of 467.53 g/mol. Its IUPAC name is (2-hydroxy-2-methylpropyl) 2-[5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1H-benzo[g]indazol-4-yl]acetate.

Molecular Properties

Compound Name(2-hydroxy-2-methylpropyl) 2-[5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1H-benzo[g]indazol-4-yl]acetate
PubChem CID123470248
Molecular FormulaC28H25N3O4
Molecular Weight467.53 g/mol
Exact Mass467.18
IUPAC Name(2-hydroxy-2-methylpropyl) 2-[5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1H-benzo[g]indazol-4-yl]acetate
SMILESCC(C)(O)COC(=O)Cc1c(-c2ccc3c4c(ccnc24)CCO3)c2ccccc2c2[nH]ncc12
InChIInChI=1S/C28H25N3O4/c1-28(2,33)15-35-23(32)13-20-21-14-30-31-26(21)18-6-4-3-5-17(18)25(20)19-7-8-22-24-16(10-12-34-22)9-11-29-27(19)24/h3-9,11,14,33H,10,12-13,15H2,1-2H3,(H,30,31)
InChIKeySDYCCHULLDGIFD-UHFFFAOYSA-N
XLogP4.72
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2-hydroxy-2-methylpropyl) 2-[5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1H-benzo[g]indazol-4-yl]acetate with MolForge

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Related Compounds

4-amino-8-[4-(3-phenylphenoxy)-1H-indazol-6-yl]quinoline-3-carboxamide
CID 155520243
4-amino-8-(4-phenylmethoxy-1H-indazol-6-yl)quinoline-3-carboxamide
CID 155526301
4-amino-8-[4-(4-phenylphenoxy)-1H-indazol-6-yl]quinoline-3-carboxamide
CID 155534842
4-amino-8-(4-phenoxy-1H-indazol-6-yl)quinoline-3-carboxamide
CID 155547712
(2S)-2-[2-(1-fluoroethyl)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 71626742
2-Tert-butoxy-2-[10-(8-fluoro-5-methyl-chroman-6-yl)-8-methyl-pyrido[1,2-b]indazol-9-yl]acetic acid
CID 117603948
(2S)-2-[6-amino-7-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 68085765
ethyl (2S)-2-[6-amino-7-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 68085824
(2S)-2-[5-amino-7-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 68086055
2-[2-(1-Fluoroethyl)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 85517453
(2S)-2-(tert-Butoxy)-2-(10-(8-fluoro-5-methylchroman-6-yl)-8-methylpyrido[1,2-b]indazol-9-yl)acetic acid
CID 86300757
(2S)-methyl 2-(tert-butoxy)-2-(10-(8-fluoro-5-methylchroman-6-yl)-8-methylpyrido[1,2-b]indazol-9-yl)acetate
CID 117603673

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-2-methylpropyl) 2-[5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1H-benzo[g]indazol-4-yl]acetate?
The IUPAC name of (2-hydroxy-2-methylpropyl) 2-[5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1H-benzo[g]indazol-4-yl]acetate (CID 123470248) is (2-hydroxy-2-methylpropyl) 2-[5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1H-benzo[g]indazol-4-yl]acetate.
What is the SMILES notation for (2-hydroxy-2-methylpropyl) 2-[5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1H-benzo[g]indazol-4-yl]acetate?
The canonical SMILES for (2-hydroxy-2-methylpropyl) 2-[5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1H-benzo[g]indazol-4-yl]acetate is CC(C)(O)COC(=O)Cc1c(-c2ccc3c4c(ccnc24)CCO3)c2ccccc2c2[nH]ncc12.
What is the InChIKey of (2-hydroxy-2-methylpropyl) 2-[5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1H-benzo[g]indazol-4-yl]acetate?
The InChIKey is SDYCCHULLDGIFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O4/c1-28(2,33)15-35-23(32)13-20-21-14-30-31-26(21)18-6-4-3-5-17(18)25(20)19-7-8-22-24-16(10-12-34-22)9-11-29-27(19)24/h3-9,11,14,33H,10,12-13,15H2,1-2H3,(H,30,31).
What are the key properties of (2-hydroxy-2-methylpropyl) 2-[5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1H-benzo[g]indazol-4-yl]acetate?
(2-hydroxy-2-methylpropyl) 2-[5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1H-benzo[g]indazol-4-yl]acetate has a molecular weight of 467.53 g/mol, XLogP of 4.72, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-2-methylpropyl) 2-[5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1H-benzo[g]indazol-4-yl]acetate is sourced from PubChem (CID 123470248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).