N-benzyl-10-hydroxy-10-[(6-oxo-4-pyridin-4-ylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carboxamide

C27H31N5O3 — CID 139375475

IUPACN-benzyl-10-hydroxy-10-[(6-oxo-4-pyridin-4-ylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carboxamide
SMILESO=C(NCc1ccccc1)N1CCC(O)(Cn2cnc(-c3ccncc3)cc2=O)C2(CCCC2)C1
InChIInChI=1S/C27H31N5O3/c33-24-16-23(22-8-13-28-14-9-22)30-20-32(24)19-27(35)12-15-31(18-26(27)10-4-5-11-26)25(34)29-17-21-6-2-1-3-7-21/h1-3,6-9,13-14,16,20,35H,4-5,10-12,15,17-19H2,(H,29,34)
InChIKeyBJLJFYVXMVVFGT-UHFFFAOYSA-N
MW473.58 g/mol
LogP3.21
Rot. Bonds5

About N-benzyl-10-hydroxy-10-[(6-oxo-4-pyridin-4-ylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carboxamide

N-benzyl-10-hydroxy-10-[(6-oxo-4-pyridin-4-ylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carboxamide (PubChem CID 139375475) has the molecular formula C27H31N5O3 and a molecular weight of 473.58 g/mol. Its IUPAC name is N-benzyl-10-hydroxy-10-[(6-oxo-4-pyridin-4-ylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carboxamide.

Molecular Properties

Compound NameN-benzyl-10-hydroxy-10-[(6-oxo-4-pyridin-4-ylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carboxamide
PubChem CID139375475
Molecular FormulaC27H31N5O3
Molecular Weight473.58 g/mol
Exact Mass473.24
IUPAC NameN-benzyl-10-hydroxy-10-[(6-oxo-4-pyridin-4-ylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carboxamide
SMILESO=C(NCc1ccccc1)N1CCC(O)(Cn2cnc(-c3ccncc3)cc2=O)C2(CCCC2)C1
InChIInChI=1S/C27H31N5O3/c33-24-16-23(22-8-13-28-14-9-22)30-20-32(24)19-27(35)12-15-31(18-26(27)10-4-5-11-26)25(34)29-17-21-6-2-1-3-7-21/h1-3,6-9,13-14,16,20,35H,4-5,10-12,15,17-19H2,(H,29,34)
InChIKeyBJLJFYVXMVVFGT-UHFFFAOYSA-N
XLogP3.21
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

US11807646, Example 171
CID 139370249
US11807646, Example 20
CID 139375562
US11807646, Example 249
CID 146627515
US11807646, Example 274
CID 146671365
US11807646, Example 245
CID 155682806
US11807646, Example 200
CID 139375444
US11807646, Example 246
CID 146627562
US11807646, Example 244
CID 155682840
US11807646, Example 197
CID 139375593
US11807646, Example 199
CID 139375621
2-(benzylamino)-8-methyl-4-pyridin-3-yl-1,4-dihydro-6H-pyrimido[1,2-a][1,3,5]triazin-6-one
CID 135399424
1-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-3-[(S)-(2-methylphenyl)-pyridin-4-ylmethyl]urea
CID 126448564

Frequently Asked Questions

What is the IUPAC name of N-benzyl-10-hydroxy-10-[(6-oxo-4-pyridin-4-ylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carboxamide?
The IUPAC name of N-benzyl-10-hydroxy-10-[(6-oxo-4-pyridin-4-ylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carboxamide (CID 139375475) is N-benzyl-10-hydroxy-10-[(6-oxo-4-pyridin-4-ylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carboxamide.
What is the SMILES notation for N-benzyl-10-hydroxy-10-[(6-oxo-4-pyridin-4-ylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carboxamide?
The canonical SMILES for N-benzyl-10-hydroxy-10-[(6-oxo-4-pyridin-4-ylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carboxamide is O=C(NCc1ccccc1)N1CCC(O)(Cn2cnc(-c3ccncc3)cc2=O)C2(CCCC2)C1.
What is the InChIKey of N-benzyl-10-hydroxy-10-[(6-oxo-4-pyridin-4-ylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carboxamide?
The InChIKey is BJLJFYVXMVVFGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O3/c33-24-16-23(22-8-13-28-14-9-22)30-20-32(24)19-27(35)12-15-31(18-26(27)10-4-5-11-26)25(34)29-17-21-6-2-1-3-7-21/h1-3,6-9,13-14,16,20,35H,4-5,10-12,15,17-19H2,(H,29,34).
What are the key properties of N-benzyl-10-hydroxy-10-[(6-oxo-4-pyridin-4-ylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carboxamide?
N-benzyl-10-hydroxy-10-[(6-oxo-4-pyridin-4-ylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carboxamide has a molecular weight of 473.58 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-10-hydroxy-10-[(6-oxo-4-pyridin-4-ylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carboxamide is sourced from PubChem (CID 139375475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).