N-(3,3-dimethylbutyl)-2-[(6-methylpyrazin-2-yl)methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxamide

C21H34N4O2 — CID 131682643

IUPACN-(3,3-dimethylbutyl)-2-[(6-methylpyrazin-2-yl)methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxamide
SMILESCc1cncc(CN2CC(C(=O)NCCC(C)(C)C)C3(CCOCC3)C2)n1
InChIInChI=1S/C21H34N4O2/c1-16-11-22-12-17(24-16)13-25-14-18(19(26)23-8-5-20(2,3)4)21(15-25)6-9-27-10-7-21/h11-12,18H,5-10,13-15H2,1-4H3,(H,23,26)
InChIKeyZWDLLCGQDPECRC-UHFFFAOYSA-N
MW374.53 g/mol
LogP2.57
Rot. Bonds5

About N-(3,3-dimethylbutyl)-2-[(6-methylpyrazin-2-yl)methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxamide

N-(3,3-dimethylbutyl)-2-[(6-methylpyrazin-2-yl)methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxamide (PubChem CID 131682643) has the molecular formula C21H34N4O2 and a molecular weight of 374.53 g/mol. Its IUPAC name is N-(3,3-dimethylbutyl)-2-[(6-methylpyrazin-2-yl)methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxamide.

Molecular Properties

Compound NameN-(3,3-dimethylbutyl)-2-[(6-methylpyrazin-2-yl)methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxamide
PubChem CID131682643
Molecular FormulaC21H34N4O2
Molecular Weight374.53 g/mol
Exact Mass374.27
IUPAC NameN-(3,3-dimethylbutyl)-2-[(6-methylpyrazin-2-yl)methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxamide
SMILESCc1cncc(CN2CC(C(=O)NCCC(C)(C)C)C3(CCOCC3)C2)n1
InChIInChI=1S/C21H34N4O2/c1-16-11-22-12-17(24-16)13-25-14-18(19(26)23-8-5-20(2,3)4)21(15-25)6-9-27-10-7-21/h11-12,18H,5-10,13-15H2,1-4H3,(H,23,26)
InChIKeyZWDLLCGQDPECRC-UHFFFAOYSA-N
XLogP2.57
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethylbutyl)-2-[(6-methylpyrazin-2-yl)methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxamide?
The IUPAC name of N-(3,3-dimethylbutyl)-2-[(6-methylpyrazin-2-yl)methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxamide (CID 131682643) is N-(3,3-dimethylbutyl)-2-[(6-methylpyrazin-2-yl)methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxamide.
What is the SMILES notation for N-(3,3-dimethylbutyl)-2-[(6-methylpyrazin-2-yl)methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxamide?
The canonical SMILES for N-(3,3-dimethylbutyl)-2-[(6-methylpyrazin-2-yl)methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxamide is Cc1cncc(CN2CC(C(=O)NCCC(C)(C)C)C3(CCOCC3)C2)n1.
What is the InChIKey of N-(3,3-dimethylbutyl)-2-[(6-methylpyrazin-2-yl)methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxamide?
The InChIKey is ZWDLLCGQDPECRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O2/c1-16-11-22-12-17(24-16)13-25-14-18(19(26)23-8-5-20(2,3)4)21(15-25)6-9-27-10-7-21/h11-12,18H,5-10,13-15H2,1-4H3,(H,23,26).
What are the key properties of N-(3,3-dimethylbutyl)-2-[(6-methylpyrazin-2-yl)methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxamide?
N-(3,3-dimethylbutyl)-2-[(6-methylpyrazin-2-yl)methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxamide has a molecular weight of 374.53 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethylbutyl)-2-[(6-methylpyrazin-2-yl)methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxamide is sourced from PubChem (CID 131682643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).