2-[2-(anthracen-9-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]-N-hydroxypyrimidine-5-carboxamide;hydrochloride

C28H30ClN5O2 — CID 162662923

IUPAC2-[2-(anthracen-9-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]-N-hydroxypyrimidine-5-carboxamide;hydrochloride
SMILESCl.O=C(NO)c1cnc(N2CCC3(CCN(Cc4c5ccccc5cc5ccccc45)C3)CC2)nc1
InChIInChI=1S/C28H29N5O2.ClH/c34-26(31-35)22-16-29-27(30-17-22)33-13-10-28(11-14-33)9-12-32(19-28)18-25-23-7-3-1-5-20(23)15-21-6-2-4-8-24(21)25;/h1-8,15-17,35H,9-14,18-19H2,(H,31,34);1H
InChIKeyHKXZRCYFQYXWKY-UHFFFAOYSA-N
MW504.03 g/mol
LogP4.82
Rot. Bonds4

About 2-[2-(anthracen-9-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]-N-hydroxypyrimidine-5-carboxamide;hydrochloride

2-[2-(anthracen-9-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]-N-hydroxypyrimidine-5-carboxamide;hydrochloride (PubChem CID 162662923) has the molecular formula C28H30ClN5O2 and a molecular weight of 504.03 g/mol. Its IUPAC name is 2-[2-(anthracen-9-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]-N-hydroxypyrimidine-5-carboxamide;hydrochloride.

Molecular Properties

Compound Name2-[2-(anthracen-9-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]-N-hydroxypyrimidine-5-carboxamide;hydrochloride
PubChem CID162662923
Molecular FormulaC28H30ClN5O2
Molecular Weight504.03 g/mol
Exact Mass503.21
IUPAC Name2-[2-(anthracen-9-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]-N-hydroxypyrimidine-5-carboxamide;hydrochloride
SMILESCl.O=C(NO)c1cnc(N2CCC3(CCN(Cc4c5ccccc5cc5ccccc45)C3)CC2)nc1
InChIInChI=1S/C28H29N5O2.ClH/c34-26(31-35)22-16-29-27(30-17-22)33-13-10-28(11-14-33)9-12-32(19-28)18-25-23-7-3-1-5-20(23)15-21-6-2-4-8-24(21)25;/h1-8,15-17,35H,9-14,18-19H2,(H,31,34);1H
InChIKeyHKXZRCYFQYXWKY-UHFFFAOYSA-N
XLogP4.82
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.03
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

N-hydroxy-2-[4-(naphthalen-2-ylmethyl)piperazin-1-yl]pyrimidine-5-carboxamide
CID 10286983
N-Hydroxy 2-{6-[(naphthalen-2-ylmethylamino)methyl]-3-azabicyclo[3.1.0]hex-3-yl}-pyrimidine-5-carboxamide
CID 49855588
N-hydroxy-2-[2-(phenanthren-9-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]pyrimidine-5-carboxamide;hydrochloride
CID 162645744
N-hydroxy-2-[2-(naphthalen-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]pyrimidine-5-carboxamide;hydrochloride
CID 162657499
2-(2-benzyl-2,8-diazaspiro[4.5]decan-8-yl)-N-hydroxypyrimidine-5-carboxamide;hydrochloride
CID 162660646
N-hydroxy-2-[2-(pyren-1-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]pyrimidine-5-carboxamide;hydrochloride
CID 162670320
N-hydroxy-2-[2-(naphthalen-1-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]pyrimidine-5-carboxamide;hydrochloride
CID 162671796
N-hydroxy-2-[(1S,5R)-6-(naphthalene-2-carbonylamino)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboxamide
CID 49855789
N-hydroxy-2-[(1S,5R)-6-(naphthalen-2-ylmethylamino)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboxamide
CID 49856926
2-[(1S,5R)-6-[(4-butylphenyl)methylamino]-3-azabicyclo[3.1.0]hexan-3-yl]-N-hydroxypyrimidine-5-carboxamide
CID 49857128
N-hydroxy-2-[(1S,5R)-6-[(4-phenylphenyl)methylamino]-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboxamide
CID 49857315
N-hydroxy-2-((3aR,6aS)-5-(naphthalen-2-ylmethyl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl)pyrimidine-5-carboxamide
CID 50898619

Frequently Asked Questions

What is the IUPAC name of 2-[2-(anthracen-9-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]-N-hydroxypyrimidine-5-carboxamide;hydrochloride?
The IUPAC name of 2-[2-(anthracen-9-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]-N-hydroxypyrimidine-5-carboxamide;hydrochloride (CID 162662923) is 2-[2-(anthracen-9-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]-N-hydroxypyrimidine-5-carboxamide;hydrochloride.
What is the SMILES notation for 2-[2-(anthracen-9-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]-N-hydroxypyrimidine-5-carboxamide;hydrochloride?
The canonical SMILES for 2-[2-(anthracen-9-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]-N-hydroxypyrimidine-5-carboxamide;hydrochloride is Cl.O=C(NO)c1cnc(N2CCC3(CCN(Cc4c5ccccc5cc5ccccc45)C3)CC2)nc1.
What is the InChIKey of 2-[2-(anthracen-9-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]-N-hydroxypyrimidine-5-carboxamide;hydrochloride?
The InChIKey is HKXZRCYFQYXWKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O2.ClH/c34-26(31-35)22-16-29-27(30-17-22)33-13-10-28(11-14-33)9-12-32(19-28)18-25-23-7-3-1-5-20(23)15-21-6-2-4-8-24(21)25;/h1-8,15-17,35H,9-14,18-19H2,(H,31,34);1H.
What are the key properties of 2-[2-(anthracen-9-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]-N-hydroxypyrimidine-5-carboxamide;hydrochloride?
2-[2-(anthracen-9-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]-N-hydroxypyrimidine-5-carboxamide;hydrochloride has a molecular weight of 504.03 g/mol, XLogP of 4.82, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(anthracen-9-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]-N-hydroxypyrimidine-5-carboxamide;hydrochloride is sourced from PubChem (CID 162662923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).