2-[2-(1-benzofuran-2-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]-N-hydroxypyrimidine-5-carboxamide;hydrochloride

C20H22ClN5O3 — CID 166629918

IUPAC2-[2-(1-benzofuran-2-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]-N-hydroxypyrimidine-5-carboxamide;hydrochloride
SMILESCl.O=C(NO)c1cnc(N2CCC3(CN(Cc4cc5ccccc5o4)C3)C2)nc1
InChIInChI=1S/C20H21N5O3.ClH/c26-18(23-27)15-8-21-19(22-9-15)25-6-5-20(13-25)11-24(12-20)10-16-7-14-3-1-2-4-17(14)28-16;/h1-4,7-9,27H,5-6,10-13H2,(H,23,26);1H
InChIKeyPOYWOTISMCONPO-UHFFFAOYSA-N
MW415.88 g/mol
LogP2.48
Rot. Bonds4

About 2-[2-(1-benzofuran-2-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]-N-hydroxypyrimidine-5-carboxamide;hydrochloride

2-[2-(1-benzofuran-2-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]-N-hydroxypyrimidine-5-carboxamide;hydrochloride (PubChem CID 166629918) has the molecular formula C20H22ClN5O3 and a molecular weight of 415.88 g/mol. Its IUPAC name is 2-[2-(1-benzofuran-2-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]-N-hydroxypyrimidine-5-carboxamide;hydrochloride.

Molecular Properties

Compound Name2-[2-(1-benzofuran-2-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]-N-hydroxypyrimidine-5-carboxamide;hydrochloride
PubChem CID166629918
Molecular FormulaC20H22ClN5O3
Molecular Weight415.88 g/mol
Exact Mass415.14
IUPAC Name2-[2-(1-benzofuran-2-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]-N-hydroxypyrimidine-5-carboxamide;hydrochloride
SMILESCl.O=C(NO)c1cnc(N2CCC3(CN(Cc4cc5ccccc5o4)C3)C2)nc1
InChIInChI=1S/C20H21N5O3.ClH/c26-18(23-27)15-8-21-19(22-9-15)25-6-5-20(13-25)11-24(12-20)10-16-7-14-3-1-2-4-17(14)28-16;/h1-4,7-9,27H,5-6,10-13H2,(H,23,26);1H
InChIKeyPOYWOTISMCONPO-UHFFFAOYSA-N
XLogP2.48
TPSA94.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.88
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(5-Ethyl-pyrimidin-2-yl)-{2-[2-((R)-2-methyl-pyrrolidin-1-yl)-ethyl]-benzofuran-5-ylmethyl}-amine
CID 11603022
2-[2-(1-benzofuran-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]-N-hydroxypyrimidine-5-carboxamide;hydrochloride
CID 162661275
2-[2-(furan-2-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]-N-hydroxypyrimidine-5-carboxamide;hydrochloride
CID 166628978
(E)-3-(3,3-dimethyl-2-oxo-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide
CID 71506854
N-(1-benzofuran-2-ylmethyl)-2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide
CID 117849565
1-(1-benzofuran-2-yl)-N-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]ethanamine
CID 51086118
[1-[6-(1-Benzofuran-2-ylmethylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 72144603
N-(6-(pyrrolidin-1-yl)pyrimidin-4-yl)benzofuran-2-carboxamide
CID 71794929
2-[[4-(1-benzofuran-3-ylmethylamino)cyclohexyl]amino]-N-hydroxypyrimidine-5-carboxamide;hydrochloride
CID 178301108
(1S)-1-(1-benzofuran-2-yl)-N-(pyrimidin-5-ylmethyl)ethanamine
CID 94577961
3-(1-benzofuran-2-yl)-5-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]-1,2,4-oxadiazole
CID 97054037
(1S)-1-(3-methyl-1-benzofuran-2-yl)-N-(pyrimidin-5-ylmethyl)ethanamine
CID 99834293

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-benzofuran-2-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]-N-hydroxypyrimidine-5-carboxamide;hydrochloride?
The IUPAC name of 2-[2-(1-benzofuran-2-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]-N-hydroxypyrimidine-5-carboxamide;hydrochloride (CID 166629918) is 2-[2-(1-benzofuran-2-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]-N-hydroxypyrimidine-5-carboxamide;hydrochloride.
What is the SMILES notation for 2-[2-(1-benzofuran-2-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]-N-hydroxypyrimidine-5-carboxamide;hydrochloride?
The canonical SMILES for 2-[2-(1-benzofuran-2-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]-N-hydroxypyrimidine-5-carboxamide;hydrochloride is Cl.O=C(NO)c1cnc(N2CCC3(CN(Cc4cc5ccccc5o4)C3)C2)nc1.
What is the InChIKey of 2-[2-(1-benzofuran-2-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]-N-hydroxypyrimidine-5-carboxamide;hydrochloride?
The InChIKey is POYWOTISMCONPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3.ClH/c26-18(23-27)15-8-21-19(22-9-15)25-6-5-20(13-25)11-24(12-20)10-16-7-14-3-1-2-4-17(14)28-16;/h1-4,7-9,27H,5-6,10-13H2,(H,23,26);1H.
What are the key properties of 2-[2-(1-benzofuran-2-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]-N-hydroxypyrimidine-5-carboxamide;hydrochloride?
2-[2-(1-benzofuran-2-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]-N-hydroxypyrimidine-5-carboxamide;hydrochloride has a molecular weight of 415.88 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-benzofuran-2-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]-N-hydroxypyrimidine-5-carboxamide;hydrochloride is sourced from PubChem (CID 166629918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).