3-morpholin-4-yl-1-trityl-2H-imidazo[4,5-f]indazole-6-carboxylic acid

C32H27N5O3 — CID 174982586

IUPAC3-morpholin-4-yl-1-trityl-2H-imidazo[4,5-f]indazole-6-carboxylic acid
SMILESO=C(O)c1nc2cc3c(N4CCOCC4)[nH]n(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3cc2n1
InChIInChI=1S/C32H27N5O3/c38-31(39)29-33-26-20-25-28(21-27(26)34-29)37(35-30(25)36-16-18-40-19-17-36)32(22-10-4-1-5-11-22,23-12-6-2-7-13-23)24-14-8-3-9-15-24/h1-15,20-21,35H,16-19H2,(H,38,39)
InChIKeyYOUHFPLLMIECHI-UHFFFAOYSA-N
MW529.60 g/mol
LogP5.29
Rot. Bonds6

About 3-morpholin-4-yl-1-trityl-2H-imidazo[4,5-f]indazole-6-carboxylic acid

3-morpholin-4-yl-1-trityl-2H-imidazo[4,5-f]indazole-6-carboxylic acid (PubChem CID 174982586) has the molecular formula C32H27N5O3 and a molecular weight of 529.60 g/mol. Its IUPAC name is 3-morpholin-4-yl-1-trityl-2H-imidazo[4,5-f]indazole-6-carboxylic acid.

Molecular Properties

Compound Name3-morpholin-4-yl-1-trityl-2H-imidazo[4,5-f]indazole-6-carboxylic acid
PubChem CID174982586
Molecular FormulaC32H27N5O3
Molecular Weight529.60 g/mol
Exact Mass529.21
IUPAC Name3-morpholin-4-yl-1-trityl-2H-imidazo[4,5-f]indazole-6-carboxylic acid
SMILESO=C(O)c1nc2cc3c(N4CCOCC4)[nH]n(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3cc2n1
InChIInChI=1S/C32H27N5O3/c38-31(39)29-33-26-20-25-28(21-27(26)34-29)37(35-30(25)36-16-18-40-19-17-36)32(22-10-4-1-5-11-22,23-12-6-2-7-13-23)24-14-8-3-9-15-24/h1-15,20-21,35H,16-19H2,(H,38,39)
InChIKeyYOUHFPLLMIECHI-UHFFFAOYSA-N
XLogP5.29
TPSA96.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.60
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

3-morpholin-4-yl-N-[(1R)-1-phenylethyl]-1,2-dihydroimidazo[4,5-f]indazole-6-carboxamide
CID 138562746
methyl 3-morpholin-4-yl-1,2-dihydroimidazo[4,5-f]indazole-6-carboxylate
CID 155032728
4-morpholin-4-yl-[1]benzofuro[3,2-d]pyrimidine-2-carboxylic acid
CID 20873532
4-[4-(4-fluorophenyl)piperazin-1-yl]quinazoline-2-carboxylic acid
CID 50852162
3-morpholin-4-yl-1-trityl-8H-pyrazolo[4,5-g]quinolin-7-one
CID 136984237
4-morpholin-4-yl-N-(2-phenylethyl)quinazoline-2-carboxamide
CID 53012870
[4-(3-chlorophenyl)piperazin-1-yl]-(2-morpholin-4-ylquinolin-4-yl)methanone
CID 6616505
4-[methyl(oxan-4-yl)amino]quinazoline-2-carboxylic acid
CID 63867257
4-methoxy-6-morpholin-4-ylquinoline-2-carboxylic acid
CID 102942059
1-(7-morpholin-4-yl-1-pyridin-2-ylindolizin-3-yl)ethanone
CID 70680607
[2-(1,4-oxazepan-4-yl)quinolin-4-yl]methanol
CID 62973118
methyl 6-morpholin-4-yl-1-[2-(1-tritylpyrazol-4-yl)quinolin-4-yl]benzimidazole-4-carboxylate
CID 134361752

Frequently Asked Questions

What is the IUPAC name of 3-morpholin-4-yl-1-trityl-2H-imidazo[4,5-f]indazole-6-carboxylic acid?
The IUPAC name of 3-morpholin-4-yl-1-trityl-2H-imidazo[4,5-f]indazole-6-carboxylic acid (CID 174982586) is 3-morpholin-4-yl-1-trityl-2H-imidazo[4,5-f]indazole-6-carboxylic acid.
What is the SMILES notation for 3-morpholin-4-yl-1-trityl-2H-imidazo[4,5-f]indazole-6-carboxylic acid?
The canonical SMILES for 3-morpholin-4-yl-1-trityl-2H-imidazo[4,5-f]indazole-6-carboxylic acid is O=C(O)c1nc2cc3c(N4CCOCC4)[nH]n(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3cc2n1.
What is the InChIKey of 3-morpholin-4-yl-1-trityl-2H-imidazo[4,5-f]indazole-6-carboxylic acid?
The InChIKey is YOUHFPLLMIECHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N5O3/c38-31(39)29-33-26-20-25-28(21-27(26)34-29)37(35-30(25)36-16-18-40-19-17-36)32(22-10-4-1-5-11-22,23-12-6-2-7-13-23)24-14-8-3-9-15-24/h1-15,20-21,35H,16-19H2,(H,38,39).
What are the key properties of 3-morpholin-4-yl-1-trityl-2H-imidazo[4,5-f]indazole-6-carboxylic acid?
3-morpholin-4-yl-1-trityl-2H-imidazo[4,5-f]indazole-6-carboxylic acid has a molecular weight of 529.60 g/mol, XLogP of 5.29, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-morpholin-4-yl-1-trityl-2H-imidazo[4,5-f]indazole-6-carboxylic acid is sourced from PubChem (CID 174982586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).