1,3-dimethyl-2,4-dioxo-N-[1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-1,3,8-triazaspiro[4.5]decane-8-carboxamide

C17H27N7O3 — CID 122564907

IUPAC1,3-dimethyl-2,4-dioxo-N-[1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-1,3,8-triazaspiro[4.5]decane-8-carboxamide
SMILESCC(NC(=O)N1CCC2(CC1)C(=O)N(C)C(=O)N2C)c1nncn1C(C)C
InChIInChI=1S/C17H27N7O3/c1-11(2)24-10-18-20-13(24)12(3)19-15(26)23-8-6-17(7-9-23)14(25)21(4)16(27)22(17)5/h10-12H,6-9H2,1-5H3,(H,19,26)
InChIKeyHLSDWXDNMRDZAO-UHFFFAOYSA-N
MW377.45 g/mol
LogP0.99
Rot. Bonds3

About 1,3-dimethyl-2,4-dioxo-N-[1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-1,3,8-triazaspiro[4.5]decane-8-carboxamide

1,3-dimethyl-2,4-dioxo-N-[1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-1,3,8-triazaspiro[4.5]decane-8-carboxamide (PubChem CID 122564907) has the molecular formula C17H27N7O3 and a molecular weight of 377.45 g/mol. Its IUPAC name is 1,3-dimethyl-2,4-dioxo-N-[1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-1,3,8-triazaspiro[4.5]decane-8-carboxamide.

Molecular Properties

Compound Name1,3-dimethyl-2,4-dioxo-N-[1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-1,3,8-triazaspiro[4.5]decane-8-carboxamide
PubChem CID122564907
Molecular FormulaC17H27N7O3
Molecular Weight377.45 g/mol
Exact Mass377.22
IUPAC Name1,3-dimethyl-2,4-dioxo-N-[1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-1,3,8-triazaspiro[4.5]decane-8-carboxamide
SMILESCC(NC(=O)N1CCC2(CC1)C(=O)N(C)C(=O)N2C)c1nncn1C(C)C
InChIInChI=1S/C17H27N7O3/c1-11(2)24-10-18-20-13(24)12(3)19-15(26)23-8-6-17(7-9-23)14(25)21(4)16(27)22(17)5/h10-12H,6-9H2,1-5H3,(H,19,26)
InChIKeyHLSDWXDNMRDZAO-UHFFFAOYSA-N
XLogP0.99
TPSA103.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-2,4-dioxo-N-[1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-1,3,8-triazaspiro[4.5]decane-8-carboxamide?
The IUPAC name of 1,3-dimethyl-2,4-dioxo-N-[1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-1,3,8-triazaspiro[4.5]decane-8-carboxamide (CID 122564907) is 1,3-dimethyl-2,4-dioxo-N-[1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-1,3,8-triazaspiro[4.5]decane-8-carboxamide.
What is the SMILES notation for 1,3-dimethyl-2,4-dioxo-N-[1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-1,3,8-triazaspiro[4.5]decane-8-carboxamide?
The canonical SMILES for 1,3-dimethyl-2,4-dioxo-N-[1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-1,3,8-triazaspiro[4.5]decane-8-carboxamide is CC(NC(=O)N1CCC2(CC1)C(=O)N(C)C(=O)N2C)c1nncn1C(C)C.
What is the InChIKey of 1,3-dimethyl-2,4-dioxo-N-[1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-1,3,8-triazaspiro[4.5]decane-8-carboxamide?
The InChIKey is HLSDWXDNMRDZAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N7O3/c1-11(2)24-10-18-20-13(24)12(3)19-15(26)23-8-6-17(7-9-23)14(25)21(4)16(27)22(17)5/h10-12H,6-9H2,1-5H3,(H,19,26).
What are the key properties of 1,3-dimethyl-2,4-dioxo-N-[1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-1,3,8-triazaspiro[4.5]decane-8-carboxamide?
1,3-dimethyl-2,4-dioxo-N-[1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-1,3,8-triazaspiro[4.5]decane-8-carboxamide has a molecular weight of 377.45 g/mol, XLogP of 0.99, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-2,4-dioxo-N-[1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-1,3,8-triazaspiro[4.5]decane-8-carboxamide is sourced from PubChem (CID 122564907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).