N-benzyl-10-hydroxy-10-[(6-oxo-4-pyridin-3-ylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carboxamide

C27H31N5O3 — CID 139375444

IUPACN-benzyl-10-hydroxy-10-[(6-oxo-4-pyridin-3-ylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carboxamide
SMILESO=C(NCc1ccccc1)N1CCC(O)(Cn2cnc(-c3cccnc3)cc2=O)C2(CCCC2)C1
InChIInChI=1S/C27H31N5O3/c33-24-15-23(22-9-6-13-28-17-22)30-20-32(24)19-27(35)12-14-31(18-26(27)10-4-5-11-26)25(34)29-16-21-7-2-1-3-8-21/h1-3,6-9,13,15,17,20,35H,4-5,10-12,14,16,18-19H2,(H,29,34)
InChIKeyJQPCBAPDDZQTEV-UHFFFAOYSA-N
MW473.58 g/mol
LogP3.21
Rot. Bonds5

About N-benzyl-10-hydroxy-10-[(6-oxo-4-pyridin-3-ylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carboxamide

N-benzyl-10-hydroxy-10-[(6-oxo-4-pyridin-3-ylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carboxamide (PubChem CID 139375444) 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-3-ylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carboxamide.

Molecular Properties

Compound NameN-benzyl-10-hydroxy-10-[(6-oxo-4-pyridin-3-ylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carboxamide
PubChem CID139375444
Molecular FormulaC27H31N5O3
Molecular Weight473.58 g/mol
Exact Mass473.24
IUPAC NameN-benzyl-10-hydroxy-10-[(6-oxo-4-pyridin-3-ylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carboxamide
SMILESO=C(NCc1ccccc1)N1CCC(O)(Cn2cnc(-c3cccnc3)cc2=O)C2(CCCC2)C1
InChIInChI=1S/C27H31N5O3/c33-24-15-23(22-9-6-13-28-17-22)30-20-32(24)19-27(35)12-14-31(18-26(27)10-4-5-11-26)25(34)29-16-21-7-2-1-3-8-21/h1-3,6-9,13,15,17,20,35H,4-5,10-12,14,16,18-19H2,(H,29,34)
InChIKeyJQPCBAPDDZQTEV-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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Frequently Asked Questions

What is the IUPAC name of N-benzyl-10-hydroxy-10-[(6-oxo-4-pyridin-3-ylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carboxamide?
The IUPAC name of N-benzyl-10-hydroxy-10-[(6-oxo-4-pyridin-3-ylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carboxamide (CID 139375444) is N-benzyl-10-hydroxy-10-[(6-oxo-4-pyridin-3-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-3-ylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carboxamide?
The canonical SMILES for N-benzyl-10-hydroxy-10-[(6-oxo-4-pyridin-3-ylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carboxamide is O=C(NCc1ccccc1)N1CCC(O)(Cn2cnc(-c3cccnc3)cc2=O)C2(CCCC2)C1.
What is the InChIKey of N-benzyl-10-hydroxy-10-[(6-oxo-4-pyridin-3-ylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carboxamide?
The InChIKey is JQPCBAPDDZQTEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O3/c33-24-15-23(22-9-6-13-28-17-22)30-20-32(24)19-27(35)12-14-31(18-26(27)10-4-5-11-26)25(34)29-16-21-7-2-1-3-8-21/h1-3,6-9,13,15,17,20,35H,4-5,10-12,14,16,18-19H2,(H,29,34).
What are the key properties of N-benzyl-10-hydroxy-10-[(6-oxo-4-pyridin-3-ylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carboxamide?
N-benzyl-10-hydroxy-10-[(6-oxo-4-pyridin-3-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-3-ylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carboxamide is sourced from PubChem (CID 139375444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).