3-[(2-hydroxyphenyl)methyl]-8,17,21-trioxo-10,13-dioxa-3,7,16,20-tetrazaspiro[5.16]docosane-19-carboxamide

C24H35N5O7 — CID 154884299

IUPAC3-[(2-hydroxyphenyl)methyl]-8,17,21-trioxo-10,13-dioxa-3,7,16,20-tetrazaspiro[5.16]docosane-19-carboxamide
SMILESNC(=O)C1CC(=O)NCCOCCOCC(=O)NC2(CCN(Cc3ccccc3O)CC2)CC(=O)N1
InChIInChI=1S/C24H35N5O7/c25-23(34)18-13-20(31)26-7-10-35-11-12-36-16-22(33)28-24(14-21(32)27-18)5-8-29(9-6-24)15-17-3-1-2-4-19(17)30/h1-4,18,30H,5-16H2,(H2,25,34)(H,26,31)(H,27,32)(H,28,33)
InChIKeyOXTWDYIHXLJEMB-UHFFFAOYSA-N
MW505.57 g/mol
LogP-1.24
Rot. Bonds3

About 3-[(2-hydroxyphenyl)methyl]-8,17,21-trioxo-10,13-dioxa-3,7,16,20-tetrazaspiro[5.16]docosane-19-carboxamide

3-[(2-hydroxyphenyl)methyl]-8,17,21-trioxo-10,13-dioxa-3,7,16,20-tetrazaspiro[5.16]docosane-19-carboxamide (PubChem CID 154884299) has the molecular formula C24H35N5O7 and a molecular weight of 505.57 g/mol. Its IUPAC name is 3-[(2-hydroxyphenyl)methyl]-8,17,21-trioxo-10,13-dioxa-3,7,16,20-tetrazaspiro[5.16]docosane-19-carboxamide.

Molecular Properties

Compound Name3-[(2-hydroxyphenyl)methyl]-8,17,21-trioxo-10,13-dioxa-3,7,16,20-tetrazaspiro[5.16]docosane-19-carboxamide
PubChem CID154884299
Molecular FormulaC24H35N5O7
Molecular Weight505.57 g/mol
Exact Mass505.25
IUPAC Name3-[(2-hydroxyphenyl)methyl]-8,17,21-trioxo-10,13-dioxa-3,7,16,20-tetrazaspiro[5.16]docosane-19-carboxamide
SMILESNC(=O)C1CC(=O)NCCOCCOCC(=O)NC2(CCN(Cc3ccccc3O)CC2)CC(=O)N1
InChIInChI=1S/C24H35N5O7/c25-23(34)18-13-20(31)26-7-10-35-11-12-36-16-22(33)28-24(14-21(32)27-18)5-8-29(9-6-24)15-17-3-1-2-4-19(17)30/h1-4,18,30H,5-16H2,(H2,25,34)(H,26,31)(H,27,32)(H,28,33)
InChIKeyOXTWDYIHXLJEMB-UHFFFAOYSA-N
XLogP-1.24
TPSA172.32 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.57
LogP ≤ 5-1.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

(1S,20R)-1'-(3,3-dimethylbutanoyl)-22-[(2-hydroxyphenyl)methyl]spiro[7,10-dioxa-4,13,17,22-tetrazabicyclo[18.4.0]tetracosane-14,4'-piperidine]-3,12,16-trione
CID 146116601
3-benzyl-18-[(1-benzyltriazol-4-yl)methyl]-10,13-dioxa-3,7,16,19-tetrazaspiro[5.15]henicosane-8,17,20-trione
CID 146116708
(16S,18S)-1'-benzyl-18-[4-(methoxymethyl)triazol-1-yl]spiro[8,11-dioxa-1,5,14-triazabicyclo[14.3.0]nonadecane-4,4'-piperidine]-2,6,15-trione
CID 146116385
10-benzyl-1,4-dioxa-7,10,13-triazacyclopentadecane-6,14-dione
CID 10088312
2-[(4,4-dimethylpiperidin-1-yl)methyl]phenol
CID 82979989
1-[(2-chlorophenyl)methyl]piperidine-4-carboxamide
CID 3889228
8-benzyl-1,4,8-oxadiazecan-5-one
CID 110200993
(16S)-1'-(3,3-dimethylbutanoyl)-18-methylspiro[8,11-dioxa-1,5,14,18-tetrazabicyclo[14.4.0]icosane-4,4'-piperidine]-2,6,15-trione
CID 154813317
(1R,11S,12S,16S)-1'-benzyl-19-(4,4-difluorocyclohexyl)-11-hydroxy-12-methylspiro[4,8,13,19-tetrazabicyclo[14.4.0]icosane-7,4'-piperidine]-5,9,14-trione
CID 154813531
(2S,4S)-2-methyl-N-[2-(morpholin-4-ylmethyl)phenyl]piperidine-4-carboxamide
CID 120644853
1-methoxy-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]urea
CID 47160584
(16S,18S)-18-(4-tert-butyltriazol-1-yl)-1'-[(4-methylsulfonylphenyl)methyl]spiro[8,11-dioxa-1,5,14-triazabicyclo[14.3.0]nonadecane-4,4'-piperidine]-2,6,15-trione
CID 146116393

Frequently Asked Questions

What is the IUPAC name of 3-[(2-hydroxyphenyl)methyl]-8,17,21-trioxo-10,13-dioxa-3,7,16,20-tetrazaspiro[5.16]docosane-19-carboxamide?
The IUPAC name of 3-[(2-hydroxyphenyl)methyl]-8,17,21-trioxo-10,13-dioxa-3,7,16,20-tetrazaspiro[5.16]docosane-19-carboxamide (CID 154884299) is 3-[(2-hydroxyphenyl)methyl]-8,17,21-trioxo-10,13-dioxa-3,7,16,20-tetrazaspiro[5.16]docosane-19-carboxamide.
What is the SMILES notation for 3-[(2-hydroxyphenyl)methyl]-8,17,21-trioxo-10,13-dioxa-3,7,16,20-tetrazaspiro[5.16]docosane-19-carboxamide?
The canonical SMILES for 3-[(2-hydroxyphenyl)methyl]-8,17,21-trioxo-10,13-dioxa-3,7,16,20-tetrazaspiro[5.16]docosane-19-carboxamide is NC(=O)C1CC(=O)NCCOCCOCC(=O)NC2(CCN(Cc3ccccc3O)CC2)CC(=O)N1.
What is the InChIKey of 3-[(2-hydroxyphenyl)methyl]-8,17,21-trioxo-10,13-dioxa-3,7,16,20-tetrazaspiro[5.16]docosane-19-carboxamide?
The InChIKey is OXTWDYIHXLJEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O7/c25-23(34)18-13-20(31)26-7-10-35-11-12-36-16-22(33)28-24(14-21(32)27-18)5-8-29(9-6-24)15-17-3-1-2-4-19(17)30/h1-4,18,30H,5-16H2,(H2,25,34)(H,26,31)(H,27,32)(H,28,33).
What are the key properties of 3-[(2-hydroxyphenyl)methyl]-8,17,21-trioxo-10,13-dioxa-3,7,16,20-tetrazaspiro[5.16]docosane-19-carboxamide?
3-[(2-hydroxyphenyl)methyl]-8,17,21-trioxo-10,13-dioxa-3,7,16,20-tetrazaspiro[5.16]docosane-19-carboxamide has a molecular weight of 505.57 g/mol, XLogP of -1.24, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-hydroxyphenyl)methyl]-8,17,21-trioxo-10,13-dioxa-3,7,16,20-tetrazaspiro[5.16]docosane-19-carboxamide is sourced from PubChem (CID 154884299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).