N-[5-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-1-methoxy-5-oxopentan-2-yl]formamide

C18H27N5O3 — CID 162746018

IUPACN-[5-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-1-methoxy-5-oxopentan-2-yl]formamide
SMILESCOCC(CCC(=O)N1CC2(CC(n3cnc(C4CC4)n3)C2)C1)NC=O
InChIInChI=1S/C18H27N5O3/c1-26-8-14(20-12-24)4-5-16(25)22-9-18(10-22)6-15(7-18)23-11-19-17(21-23)13-2-3-13/h11-15H,2-10H2,1H3,(H,20,24)
InChIKeyQOPFTGZRUCFQIG-UHFFFAOYSA-N
MW361.45 g/mol
LogP0.86
Rot. Bonds9

About N-[5-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-1-methoxy-5-oxopentan-2-yl]formamide

N-[5-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-1-methoxy-5-oxopentan-2-yl]formamide (PubChem CID 162746018) has the molecular formula C18H27N5O3 and a molecular weight of 361.45 g/mol. Its IUPAC name is N-[5-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-1-methoxy-5-oxopentan-2-yl]formamide.

Molecular Properties

Compound NameN-[5-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-1-methoxy-5-oxopentan-2-yl]formamide
PubChem CID162746018
Molecular FormulaC18H27N5O3
Molecular Weight361.45 g/mol
Exact Mass361.21
IUPAC NameN-[5-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-1-methoxy-5-oxopentan-2-yl]formamide
SMILESCOCC(CCC(=O)N1CC2(CC(n3cnc(C4CC4)n3)C2)C1)NC=O
InChIInChI=1S/C18H27N5O3/c1-26-8-14(20-12-24)4-5-16(25)22-9-18(10-22)6-15(7-18)23-11-19-17(21-23)13-2-3-13/h11-15H,2-10H2,1H3,(H,20,24)
InChIKeyQOPFTGZRUCFQIG-UHFFFAOYSA-N
XLogP0.86
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-1-methoxy-5-oxopentan-2-yl]formamide?
The IUPAC name of N-[5-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-1-methoxy-5-oxopentan-2-yl]formamide (CID 162746018) is N-[5-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-1-methoxy-5-oxopentan-2-yl]formamide.
What is the SMILES notation for N-[5-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-1-methoxy-5-oxopentan-2-yl]formamide?
The canonical SMILES for N-[5-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-1-methoxy-5-oxopentan-2-yl]formamide is COCC(CCC(=O)N1CC2(CC(n3cnc(C4CC4)n3)C2)C1)NC=O.
What is the InChIKey of N-[5-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-1-methoxy-5-oxopentan-2-yl]formamide?
The InChIKey is QOPFTGZRUCFQIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O3/c1-26-8-14(20-12-24)4-5-16(25)22-9-18(10-22)6-15(7-18)23-11-19-17(21-23)13-2-3-13/h11-15H,2-10H2,1H3,(H,20,24).
What are the key properties of N-[5-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-1-methoxy-5-oxopentan-2-yl]formamide?
N-[5-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-1-methoxy-5-oxopentan-2-yl]formamide has a molecular weight of 361.45 g/mol, XLogP of 0.86, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-1-methoxy-5-oxopentan-2-yl]formamide is sourced from PubChem (CID 162746018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).