N-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-3-propan-2-yl-2-azaspiro[3.4]oct-6-ene-2-carboxamide

C21H27N5O2 — CID 136548990

IUPACN-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-3-propan-2-yl-2-azaspiro[3.4]oct-6-ene-2-carboxamide
SMILESCOc1ccc(-n2cc(CNC(=O)N3CC4(CC=CC4)C3C(C)C)nn2)cc1
InChIInChI=1S/C21H27N5O2/c1-15(2)19-21(10-4-5-11-21)14-25(19)20(27)22-12-16-13-26(24-23-16)17-6-8-18(28-3)9-7-17/h4-9,13,15,19H,10-12,14H2,1-3H3,(H,22,27)
InChIKeyHBWILQAEAHNCLL-UHFFFAOYSA-N
MW381.48 g/mol
LogP3.16
Rot. Bonds5

About N-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-3-propan-2-yl-2-azaspiro[3.4]oct-6-ene-2-carboxamide

N-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-3-propan-2-yl-2-azaspiro[3.4]oct-6-ene-2-carboxamide (PubChem CID 136548990) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is N-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-3-propan-2-yl-2-azaspiro[3.4]oct-6-ene-2-carboxamide.

Molecular Properties

Compound NameN-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-3-propan-2-yl-2-azaspiro[3.4]oct-6-ene-2-carboxamide
PubChem CID136548990
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC NameN-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-3-propan-2-yl-2-azaspiro[3.4]oct-6-ene-2-carboxamide
SMILESCOc1ccc(-n2cc(CNC(=O)N3CC4(CC=CC4)C3C(C)C)nn2)cc1
InChIInChI=1S/C21H27N5O2/c1-15(2)19-21(10-4-5-11-21)14-25(19)20(27)22-12-16-13-26(24-23-16)17-6-8-18(28-3)9-7-17/h4-9,13,15,19H,10-12,14H2,1-3H3,(H,22,27)
InChIKeyHBWILQAEAHNCLL-UHFFFAOYSA-N
XLogP3.16
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-3-propan-2-yl-2-azaspiro[3.4]oct-6-ene-2-carboxamide?
The IUPAC name of N-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-3-propan-2-yl-2-azaspiro[3.4]oct-6-ene-2-carboxamide (CID 136548990) is N-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-3-propan-2-yl-2-azaspiro[3.4]oct-6-ene-2-carboxamide.
What is the SMILES notation for N-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-3-propan-2-yl-2-azaspiro[3.4]oct-6-ene-2-carboxamide?
The canonical SMILES for N-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-3-propan-2-yl-2-azaspiro[3.4]oct-6-ene-2-carboxamide is COc1ccc(-n2cc(CNC(=O)N3CC4(CC=CC4)C3C(C)C)nn2)cc1.
What is the InChIKey of N-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-3-propan-2-yl-2-azaspiro[3.4]oct-6-ene-2-carboxamide?
The InChIKey is HBWILQAEAHNCLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2/c1-15(2)19-21(10-4-5-11-21)14-25(19)20(27)22-12-16-13-26(24-23-16)17-6-8-18(28-3)9-7-17/h4-9,13,15,19H,10-12,14H2,1-3H3,(H,22,27).
What are the key properties of N-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-3-propan-2-yl-2-azaspiro[3.4]oct-6-ene-2-carboxamide?
N-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-3-propan-2-yl-2-azaspiro[3.4]oct-6-ene-2-carboxamide has a molecular weight of 381.48 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-3-propan-2-yl-2-azaspiro[3.4]oct-6-ene-2-carboxamide is sourced from PubChem (CID 136548990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).