2,3-dihydro-1,4-benzodioxin-5-yl-[(6S,11S)-11-hydroxy-8-(6-methylpyridazin-3-yl)-2,8-diazaspiro[5.5]undecan-2-yl]methanone;formic acid

C24H30N4O6 — CID 166598863

IUPAC2,3-dihydro-1,4-benzodioxin-5-yl-[(6S,11S)-11-hydroxy-8-(6-methylpyridazin-3-yl)-2,8-diazaspiro[5.5]undecan-2-yl]methanone;formic acid
SMILESCc1ccc(N2CC[C@H](O)[C@@]3(CCCN(C(=O)c4cccc5c4OCCO5)C3)C2)nn1.O=CO
InChIInChI=1S/C23H28N4O4.CH2O2/c1-16-6-7-20(25-24-16)26-11-8-19(28)23(14-26)9-3-10-27(15-23)22(29)17-4-2-5-18-21(17)31-13-12-30-18;2-1-3/h2,4-7,19,28H,3,8-15H2,1H3;1H,(H,2,3)/t19-,23-;/m0./s1
InChIKeyKUFSXUSHLQSLLP-ZWHLOQRUSA-N
MW470.53 g/mol
LogP1.75
Rot. Bonds2

About 2,3-dihydro-1,4-benzodioxin-5-yl-[(6S,11S)-11-hydroxy-8-(6-methylpyridazin-3-yl)-2,8-diazaspiro[5.5]undecan-2-yl]methanone;formic acid

2,3-dihydro-1,4-benzodioxin-5-yl-[(6S,11S)-11-hydroxy-8-(6-methylpyridazin-3-yl)-2,8-diazaspiro[5.5]undecan-2-yl]methanone;formic acid (PubChem CID 166598863) has the molecular formula C24H30N4O6 and a molecular weight of 470.53 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-5-yl-[(6S,11S)-11-hydroxy-8-(6-methylpyridazin-3-yl)-2,8-diazaspiro[5.5]undecan-2-yl]methanone;formic acid.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxin-5-yl-[(6S,11S)-11-hydroxy-8-(6-methylpyridazin-3-yl)-2,8-diazaspiro[5.5]undecan-2-yl]methanone;formic acid
PubChem CID166598863
Molecular FormulaC24H30N4O6
Molecular Weight470.53 g/mol
Exact Mass470.22
IUPAC Name2,3-dihydro-1,4-benzodioxin-5-yl-[(6S,11S)-11-hydroxy-8-(6-methylpyridazin-3-yl)-2,8-diazaspiro[5.5]undecan-2-yl]methanone;formic acid
SMILESCc1ccc(N2CC[C@H](O)[C@@]3(CCCN(C(=O)c4cccc5c4OCCO5)C3)C2)nn1.O=CO
InChIInChI=1S/C23H28N4O4.CH2O2/c1-16-6-7-20(25-24-16)26-11-8-19(28)23(14-26)9-3-10-27(15-23)22(29)17-4-2-5-18-21(17)31-13-12-30-18;2-1-3/h2,4-7,19,28H,3,8-15H2,1H3;1H,(H,2,3)/t19-,23-;/m0./s1
InChIKeyKUFSXUSHLQSLLP-ZWHLOQRUSA-N
XLogP1.75
TPSA125.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 2,3-dihydro-1,4-benzodioxin-5-yl-[(6S,11S)-11-hydroxy-8-(6-methylpyridazin-3-yl)-2,8-diazaspiro[5.5]undecan-2-yl]methanone;formic acid with MolForge

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Related Compounds

(3-chloropiperidin-1-yl)-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone
CID 55188169
(2-chloro-3-methylphenyl)-[(4R,5S)-4-hydroxy-7-azaspiro[4.5]decan-7-yl]methanone
CID 135101178
(2R)-4-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-2-methylmorpholine-2-carboxamide
CID 124997751
2,3-dihydro-1,4-benzodioxin-5-yl-[(3S)-3-[(6-methyl-2-pyridinyl)methyl]piperidin-1-yl]methanone
CID 124980830
2,3-dihydro-1,4-benzodioxin-5-yl-(3,3-dimethylpiperazin-1-yl)methanone
CID 79506782
1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid
CID 119258529
[(1R,6R)-5-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-spiro[2.3]hexan-2-ylmethanone
CID 167950069
tert-butyl N-[(3R)-1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)piperidin-3-yl]carbamate
CID 95178815
[3-(1-aminoethyl)piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone;hydrochloride
CID 119593436
2-[acetyl-[(4R)-1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)azepan-4-yl]amino]acetic acid
CID 129341908
2,3-dihydro-1,4-benzodioxin-5-yl-[(3S)-3-(1-methylpyrazol-3-yl)piperidin-1-yl]methanone
CID 129356194
(2-ethylphenyl)-[(6R,11R)-11-hydroxy-8-(2-methylbut-2-enyl)-2,8-diazaspiro[5.5]undecan-2-yl]methanone
CID 171148200

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-5-yl-[(6S,11S)-11-hydroxy-8-(6-methylpyridazin-3-yl)-2,8-diazaspiro[5.5]undecan-2-yl]methanone;formic acid?
The IUPAC name of 2,3-dihydro-1,4-benzodioxin-5-yl-[(6S,11S)-11-hydroxy-8-(6-methylpyridazin-3-yl)-2,8-diazaspiro[5.5]undecan-2-yl]methanone;formic acid (CID 166598863) is 2,3-dihydro-1,4-benzodioxin-5-yl-[(6S,11S)-11-hydroxy-8-(6-methylpyridazin-3-yl)-2,8-diazaspiro[5.5]undecan-2-yl]methanone;formic acid.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-5-yl-[(6S,11S)-11-hydroxy-8-(6-methylpyridazin-3-yl)-2,8-diazaspiro[5.5]undecan-2-yl]methanone;formic acid?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-5-yl-[(6S,11S)-11-hydroxy-8-(6-methylpyridazin-3-yl)-2,8-diazaspiro[5.5]undecan-2-yl]methanone;formic acid is Cc1ccc(N2CC[C@H](O)[C@@]3(CCCN(C(=O)c4cccc5c4OCCO5)C3)C2)nn1.O=CO.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-5-yl-[(6S,11S)-11-hydroxy-8-(6-methylpyridazin-3-yl)-2,8-diazaspiro[5.5]undecan-2-yl]methanone;formic acid?
The InChIKey is KUFSXUSHLQSLLP-ZWHLOQRUSA-N. The full InChI is InChI=1S/C23H28N4O4.CH2O2/c1-16-6-7-20(25-24-16)26-11-8-19(28)23(14-26)9-3-10-27(15-23)22(29)17-4-2-5-18-21(17)31-13-12-30-18;2-1-3/h2,4-7,19,28H,3,8-15H2,1H3;1H,(H,2,3)/t19-,23-;/m0./s1.
What are the key properties of 2,3-dihydro-1,4-benzodioxin-5-yl-[(6S,11S)-11-hydroxy-8-(6-methylpyridazin-3-yl)-2,8-diazaspiro[5.5]undecan-2-yl]methanone;formic acid?
2,3-dihydro-1,4-benzodioxin-5-yl-[(6S,11S)-11-hydroxy-8-(6-methylpyridazin-3-yl)-2,8-diazaspiro[5.5]undecan-2-yl]methanone;formic acid has a molecular weight of 470.53 g/mol, XLogP of 1.75, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzodioxin-5-yl-[(6S,11S)-11-hydroxy-8-(6-methylpyridazin-3-yl)-2,8-diazaspiro[5.5]undecan-2-yl]methanone;formic acid is sourced from PubChem (CID 166598863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).