N-[[2-(2H-benzotriazole-5-carbonyl)-8-oxa-2-azaspiro[4.5]decan-3-yl]methyl]-2-methyl-6-oxo-1H-pyrimidine-4-carboxamide

C22H25N7O4 — CID 166423499

IUPACN-[[2-(2H-benzotriazole-5-carbonyl)-8-oxa-2-azaspiro[4.5]decan-3-yl]methyl]-2-methyl-6-oxo-1H-pyrimidine-4-carboxamide
SMILESCc1nc(C(=O)NCC2CC3(CCOCC3)CN2C(=O)c2ccc3n[nH]nc3c2)cc(=O)[nH]1
InChIInChI=1S/C22H25N7O4/c1-13-24-18(9-19(30)25-13)20(31)23-11-15-10-22(4-6-33-7-5-22)12-29(15)21(32)14-2-3-16-17(8-14)27-28-26-16/h2-3,8-9,15H,4-7,10-12H2,1H3,(H,23,31)(H,24,25,30)(H,26,27,28)
InChIKeyXSUPMPTVNKSVAG-UHFFFAOYSA-N
MW451.49 g/mol
LogP0.79
Rot. Bonds4

About N-[[2-(2H-benzotriazole-5-carbonyl)-8-oxa-2-azaspiro[4.5]decan-3-yl]methyl]-2-methyl-6-oxo-1H-pyrimidine-4-carboxamide

N-[[2-(2H-benzotriazole-5-carbonyl)-8-oxa-2-azaspiro[4.5]decan-3-yl]methyl]-2-methyl-6-oxo-1H-pyrimidine-4-carboxamide (PubChem CID 166423499) has the molecular formula C22H25N7O4 and a molecular weight of 451.49 g/mol. Its IUPAC name is N-[[2-(2H-benzotriazole-5-carbonyl)-8-oxa-2-azaspiro[4.5]decan-3-yl]methyl]-2-methyl-6-oxo-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[[2-(2H-benzotriazole-5-carbonyl)-8-oxa-2-azaspiro[4.5]decan-3-yl]methyl]-2-methyl-6-oxo-1H-pyrimidine-4-carboxamide
PubChem CID166423499
Molecular FormulaC22H25N7O4
Molecular Weight451.49 g/mol
Exact Mass451.20
IUPAC NameN-[[2-(2H-benzotriazole-5-carbonyl)-8-oxa-2-azaspiro[4.5]decan-3-yl]methyl]-2-methyl-6-oxo-1H-pyrimidine-4-carboxamide
SMILESCc1nc(C(=O)NCC2CC3(CCOCC3)CN2C(=O)c2ccc3n[nH]nc3c2)cc(=O)[nH]1
InChIInChI=1S/C22H25N7O4/c1-13-24-18(9-19(30)25-13)20(31)23-11-15-10-22(4-6-33-7-5-22)12-29(15)21(32)14-2-3-16-17(8-14)27-28-26-16/h2-3,8-9,15H,4-7,10-12H2,1H3,(H,23,31)(H,24,25,30)(H,26,27,28)
InChIKeyXSUPMPTVNKSVAG-UHFFFAOYSA-N
XLogP0.79
TPSA145.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.49
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(2H-benzotriazole-5-carbonyl)-8-oxa-2-azaspiro[4.5]decan-3-yl]methyl]-2-methyl-6-oxo-1H-pyrimidine-4-carboxamide?
The IUPAC name of N-[[2-(2H-benzotriazole-5-carbonyl)-8-oxa-2-azaspiro[4.5]decan-3-yl]methyl]-2-methyl-6-oxo-1H-pyrimidine-4-carboxamide (CID 166423499) is N-[[2-(2H-benzotriazole-5-carbonyl)-8-oxa-2-azaspiro[4.5]decan-3-yl]methyl]-2-methyl-6-oxo-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for N-[[2-(2H-benzotriazole-5-carbonyl)-8-oxa-2-azaspiro[4.5]decan-3-yl]methyl]-2-methyl-6-oxo-1H-pyrimidine-4-carboxamide?
The canonical SMILES for N-[[2-(2H-benzotriazole-5-carbonyl)-8-oxa-2-azaspiro[4.5]decan-3-yl]methyl]-2-methyl-6-oxo-1H-pyrimidine-4-carboxamide is Cc1nc(C(=O)NCC2CC3(CCOCC3)CN2C(=O)c2ccc3n[nH]nc3c2)cc(=O)[nH]1.
What is the InChIKey of N-[[2-(2H-benzotriazole-5-carbonyl)-8-oxa-2-azaspiro[4.5]decan-3-yl]methyl]-2-methyl-6-oxo-1H-pyrimidine-4-carboxamide?
The InChIKey is XSUPMPTVNKSVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O4/c1-13-24-18(9-19(30)25-13)20(31)23-11-15-10-22(4-6-33-7-5-22)12-29(15)21(32)14-2-3-16-17(8-14)27-28-26-16/h2-3,8-9,15H,4-7,10-12H2,1H3,(H,23,31)(H,24,25,30)(H,26,27,28).
What are the key properties of N-[[2-(2H-benzotriazole-5-carbonyl)-8-oxa-2-azaspiro[4.5]decan-3-yl]methyl]-2-methyl-6-oxo-1H-pyrimidine-4-carboxamide?
N-[[2-(2H-benzotriazole-5-carbonyl)-8-oxa-2-azaspiro[4.5]decan-3-yl]methyl]-2-methyl-6-oxo-1H-pyrimidine-4-carboxamide has a molecular weight of 451.49 g/mol, XLogP of 0.79, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2H-benzotriazole-5-carbonyl)-8-oxa-2-azaspiro[4.5]decan-3-yl]methyl]-2-methyl-6-oxo-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 166423499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).