N-(5-oxo-3-phenyl-1H-1,2,4-triazol-4-yl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide

C29H32N4O3 — CID 21047698

IUPACN-(5-oxo-3-phenyl-1H-1,2,4-triazol-4-yl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
SMILESCc1cc2c(cc1Cc1ccc(C(=O)Nn3c(-c4ccccc4)n[nH]c3=O)o1)C(C)(C)CCC2(C)C
InChIInChI=1S/C29H32N4O3/c1-18-15-22-23(29(4,5)14-13-28(22,2)3)17-20(18)16-21-11-12-24(36-21)26(34)32-33-25(30-31-27(33)35)19-9-7-6-8-10-19/h6-12,15,17H,13-14,16H2,1-5H3,(H,31,35)(H,32,34)
InChIKeyRGIMDIZOGWVRKI-UHFFFAOYSA-N
MW484.60 g/mol
LogP5.46
Rot. Bonds5

About N-(5-oxo-3-phenyl-1H-1,2,4-triazol-4-yl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide

N-(5-oxo-3-phenyl-1H-1,2,4-triazol-4-yl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide (PubChem CID 21047698) has the molecular formula C29H32N4O3 and a molecular weight of 484.60 g/mol. Its IUPAC name is N-(5-oxo-3-phenyl-1H-1,2,4-triazol-4-yl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-(5-oxo-3-phenyl-1H-1,2,4-triazol-4-yl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
PubChem CID21047698
Molecular FormulaC29H32N4O3
Molecular Weight484.60 g/mol
Exact Mass484.25
IUPAC NameN-(5-oxo-3-phenyl-1H-1,2,4-triazol-4-yl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
SMILESCc1cc2c(cc1Cc1ccc(C(=O)Nn3c(-c4ccccc4)n[nH]c3=O)o1)C(C)(C)CCC2(C)C
InChIInChI=1S/C29H32N4O3/c1-18-15-22-23(29(4,5)14-13-28(22,2)3)17-20(18)16-21-11-12-24(36-21)26(34)32-33-25(30-31-27(33)35)19-9-7-6-8-10-19/h6-12,15,17H,13-14,16H2,1-5H3,(H,31,35)(H,32,34)
InChIKeyRGIMDIZOGWVRKI-UHFFFAOYSA-N
XLogP5.46
TPSA92.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.60
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-methyl-5-phenyl-1H-pyrrol-2-yl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 90754447
N-(1-benzylbenzimidazol-2-yl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 21046769
N-(naphthalen-1-ylmethyl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 21046852
N-(1-hydroxy-3-phenylpropan-2-yl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 21046764
N-[2-(benzylcarbamoyl)phenyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 21047255
N-[(2-chlorophenyl)methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 21047293
N-[2-(2-hydroxyethyl)phenyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 21046960
N-(4,6-dimethoxypyrimidin-2-yl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 21047840
N-(2-carbamoylphenyl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 21047261
N-(2,4-dichloro-6-methylphenyl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 21047138
5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]-N-[2-(2-phenoxyphenyl)ethyl]furan-2-carboxamide
CID 21045748
(4-hydroxy-4-phenylpiperidin-1-yl)-[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-yl]methanone
CID 21045697

Frequently Asked Questions

What is the IUPAC name of N-(5-oxo-3-phenyl-1H-1,2,4-triazol-4-yl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide?
The IUPAC name of N-(5-oxo-3-phenyl-1H-1,2,4-triazol-4-yl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide (CID 21047698) is N-(5-oxo-3-phenyl-1H-1,2,4-triazol-4-yl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide.
What is the SMILES notation for N-(5-oxo-3-phenyl-1H-1,2,4-triazol-4-yl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide?
The canonical SMILES for N-(5-oxo-3-phenyl-1H-1,2,4-triazol-4-yl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide is Cc1cc2c(cc1Cc1ccc(C(=O)Nn3c(-c4ccccc4)n[nH]c3=O)o1)C(C)(C)CCC2(C)C.
What is the InChIKey of N-(5-oxo-3-phenyl-1H-1,2,4-triazol-4-yl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide?
The InChIKey is RGIMDIZOGWVRKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O3/c1-18-15-22-23(29(4,5)14-13-28(22,2)3)17-20(18)16-21-11-12-24(36-21)26(34)32-33-25(30-31-27(33)35)19-9-7-6-8-10-19/h6-12,15,17H,13-14,16H2,1-5H3,(H,31,35)(H,32,34).
What are the key properties of N-(5-oxo-3-phenyl-1H-1,2,4-triazol-4-yl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide?
N-(5-oxo-3-phenyl-1H-1,2,4-triazol-4-yl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide has a molecular weight of 484.60 g/mol, XLogP of 5.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-oxo-3-phenyl-1H-1,2,4-triazol-4-yl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide is sourced from PubChem (CID 21047698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).