N-[2-(3-benzyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonane-7-carbonyl)phenyl]-1-methylpyrazole-3-carboxamide

C25H25N5O4 — CID 110151871

IUPACN-[2-(3-benzyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonane-7-carbonyl)phenyl]-1-methylpyrazole-3-carboxamide
SMILESCn1ccc(C(=O)Nc2ccccc2C(=O)N2CCC3(CN(Cc4ccccc4)C(=O)O3)C2)n1
InChIInChI=1S/C25H25N5O4/c1-28-13-11-21(27-28)22(31)26-20-10-6-5-9-19(20)23(32)29-14-12-25(16-29)17-30(24(33)34-25)15-18-7-3-2-4-8-18/h2-11,13H,12,14-17H2,1H3,(H,26,31)
InChIKeyMHHIWVWITDVKAY-UHFFFAOYSA-N
MW459.51 g/mol
LogP2.91
Rot. Bonds5

About N-[2-(3-benzyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonane-7-carbonyl)phenyl]-1-methylpyrazole-3-carboxamide

N-[2-(3-benzyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonane-7-carbonyl)phenyl]-1-methylpyrazole-3-carboxamide (PubChem CID 110151871) has the molecular formula C25H25N5O4 and a molecular weight of 459.51 g/mol. Its IUPAC name is N-[2-(3-benzyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonane-7-carbonyl)phenyl]-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(3-benzyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonane-7-carbonyl)phenyl]-1-methylpyrazole-3-carboxamide
PubChem CID110151871
Molecular FormulaC25H25N5O4
Molecular Weight459.51 g/mol
Exact Mass459.19
IUPAC NameN-[2-(3-benzyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonane-7-carbonyl)phenyl]-1-methylpyrazole-3-carboxamide
SMILESCn1ccc(C(=O)Nc2ccccc2C(=O)N2CCC3(CN(Cc4ccccc4)C(=O)O3)C2)n1
InChIInChI=1S/C25H25N5O4/c1-28-13-11-21(27-28)22(31)26-20-10-6-5-9-19(20)23(32)29-14-12-25(16-29)17-30(24(33)34-25)15-18-7-3-2-4-8-18/h2-11,13H,12,14-17H2,1H3,(H,26,31)
InChIKeyMHHIWVWITDVKAY-UHFFFAOYSA-N
XLogP2.91
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(5R)-3-[(4-fluorophenyl)methyl]-7-(2-phenylbenzoyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 129459136
(5R)-3-benzyl-7-(2,2-diphenylacetyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 125003734
(5S)-3-benzyl-7-[2-(2-morpholin-4-ylethoxy)benzoyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 129455124
3-benzyl-8-(2,3-difluoro-4-methylbenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 66901855
3-benzyl-7-[2-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzoyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 132773198
N-[2-[4-(2-fluoro-3-pyridinyl)-4-hydroxypiperidine-1-carbonyl]phenyl]-1-methylpyrazole-3-carboxamide
CID 110244989
8-(2-hydroxybenzoyl)-3-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70717698
1-methyl-N-[3-[2-oxo-3-(2-phenylethyl)-1-oxa-3,7-diazaspiro[4.4]nonane-7-carbonyl]phenyl]pyrazole-4-carboxamide
CID 110151763
(5S)-3-benzyl-9-[2-(pyrrolidin-1-ylmethyl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 124977860
(5R)-3-benzyl-9-[2-(morpholin-4-ylmethyl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 129456932
N-[2-[6-(isoquinolin-8-ylmethyl)-1,4-oxazepane-4-carbonyl]phenyl]-1-methylpyrazole-3-carboxamide
CID 132779939
(5S)-3-(2-phenylethyl)-7-(6-pyrazol-1-ylpyridine-3-carbonyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 125004380

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-benzyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonane-7-carbonyl)phenyl]-1-methylpyrazole-3-carboxamide?
The IUPAC name of N-[2-(3-benzyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonane-7-carbonyl)phenyl]-1-methylpyrazole-3-carboxamide (CID 110151871) is N-[2-(3-benzyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonane-7-carbonyl)phenyl]-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[2-(3-benzyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonane-7-carbonyl)phenyl]-1-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[2-(3-benzyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonane-7-carbonyl)phenyl]-1-methylpyrazole-3-carboxamide is Cn1ccc(C(=O)Nc2ccccc2C(=O)N2CCC3(CN(Cc4ccccc4)C(=O)O3)C2)n1.
What is the InChIKey of N-[2-(3-benzyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonane-7-carbonyl)phenyl]-1-methylpyrazole-3-carboxamide?
The InChIKey is MHHIWVWITDVKAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O4/c1-28-13-11-21(27-28)22(31)26-20-10-6-5-9-19(20)23(32)29-14-12-25(16-29)17-30(24(33)34-25)15-18-7-3-2-4-8-18/h2-11,13H,12,14-17H2,1H3,(H,26,31).
What are the key properties of N-[2-(3-benzyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonane-7-carbonyl)phenyl]-1-methylpyrazole-3-carboxamide?
N-[2-(3-benzyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonane-7-carbonyl)phenyl]-1-methylpyrazole-3-carboxamide has a molecular weight of 459.51 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-benzyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonane-7-carbonyl)phenyl]-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 110151871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).