[8-(pyridine-4-carbonyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-benzylcarbamate

C21H22N4O4 — CID 90696283

IUPAC[8-(pyridine-4-carbonyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-benzylcarbamate
SMILESO=C(NCc1ccccc1)OC1=CC2(CCN(C(=O)c3ccncc3)CC2)ON1
InChIInChI=1S/C21H22N4O4/c26-19(17-6-10-22-11-7-17)25-12-8-21(9-13-25)14-18(24-29-21)28-20(27)23-15-16-4-2-1-3-5-16/h1-7,10-11,14,24H,8-9,12-13,15H2,(H,23,27)
InChIKeyLMZGRRUZTFFAQS-UHFFFAOYSA-N
MW394.43 g/mol
LogP2.36
Rot. Bonds4

About [8-(pyridine-4-carbonyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-benzylcarbamate

[8-(pyridine-4-carbonyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-benzylcarbamate (PubChem CID 90696283) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is [8-(pyridine-4-carbonyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-benzylcarbamate.

Molecular Properties

Compound Name[8-(pyridine-4-carbonyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-benzylcarbamate
PubChem CID90696283
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Name[8-(pyridine-4-carbonyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-benzylcarbamate
SMILESO=C(NCc1ccccc1)OC1=CC2(CCN(C(=O)c3ccncc3)CC2)ON1
InChIInChI=1S/C21H22N4O4/c26-19(17-6-10-22-11-7-17)25-12-8-21(9-13-25)14-18(24-29-21)28-20(27)23-15-16-4-2-1-3-5-16/h1-7,10-11,14,24H,8-9,12-13,15H2,(H,23,27)
InChIKeyLMZGRRUZTFFAQS-UHFFFAOYSA-N
XLogP2.36
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-8-(2-ethylsulfanylpyridine-3-carbonyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
CID 91224819
4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-N-(pyridin-4-ylmethyl)benzamide
CID 109047737
4-benzoyl-8-(2-fluorobenzoyl)-N-(pyridin-4-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 42820917
benzyl 4-(pyridine-4-carbonyl)-1,4-diazepane-1-carboxylate
CID 110798888
N-(benzylcarbamoyl)-2-[4-(4-fluorobenzoyl)piperazin-1-yl]acetamide
CID 36875811
phenyl-[4-(pyridine-4-carbonyl)piperazin-1-yl]methanone
CID 742493
4-(2-methylphenoxy)-1-(pyridine-4-carbonyl)piperidine-4-carboxylic acid
CID 56901351
(3R)-4-(4-fluorobenzoyl)-8-(3-methylbenzoyl)-N-(pyridin-4-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 93136857
4-(3-fluorobenzoyl)-8-(4-fluorobenzoyl)-N-(pyridin-4-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 42821255
(4-benzylpiperazin-1-yl)-pyridin-4-ylmethanone;hydrochloride
CID 110755805
N-benzylpyridine-4-carboxamide;hydrochloride
CID 110755427
8-(4-methoxybenzoyl)-N-[(5-methylfuran-2-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
CID 91259896

Frequently Asked Questions

What is the IUPAC name of [8-(pyridine-4-carbonyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-benzylcarbamate?
The IUPAC name of [8-(pyridine-4-carbonyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-benzylcarbamate (CID 90696283) is [8-(pyridine-4-carbonyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-benzylcarbamate.
What is the SMILES notation for [8-(pyridine-4-carbonyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-benzylcarbamate?
The canonical SMILES for [8-(pyridine-4-carbonyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-benzylcarbamate is O=C(NCc1ccccc1)OC1=CC2(CCN(C(=O)c3ccncc3)CC2)ON1.
What is the InChIKey of [8-(pyridine-4-carbonyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-benzylcarbamate?
The InChIKey is LMZGRRUZTFFAQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4/c26-19(17-6-10-22-11-7-17)25-12-8-21(9-13-25)14-18(24-29-21)28-20(27)23-15-16-4-2-1-3-5-16/h1-7,10-11,14,24H,8-9,12-13,15H2,(H,23,27).
What are the key properties of [8-(pyridine-4-carbonyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-benzylcarbamate?
[8-(pyridine-4-carbonyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-benzylcarbamate has a molecular weight of 394.43 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(pyridine-4-carbonyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-benzylcarbamate is sourced from PubChem (CID 90696283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).