6-[4-(1,4-dioxaspiro[4.5]decan-8-ylmethyl)-5-nitro-2-propan-2-ylphenyl]-8-methoxy-7-methyl-[1,2,4]triazolo[1,5-a]pyridine

C26H32N4O5 — CID 167621944

IUPAC6-[4-(1,4-dioxaspiro[4.5]decan-8-ylmethyl)-5-nitro-2-propan-2-ylphenyl]-8-methoxy-7-methyl-[1,2,4]triazolo[1,5-a]pyridine
SMILESCOc1c(C)c(-c2cc([N+](=O)[O-])c(CC3CCC4(CC3)OCCO4)cc2C(C)C)cn2ncnc12
InChIInChI=1S/C26H32N4O5/c1-16(2)20-12-19(11-18-5-7-26(8-6-18)34-9-10-35-26)23(30(31)32)13-21(20)22-14-29-25(27-15-28-29)24(33-4)17(22)3/h12-16,18H,5-11H2,1-4H3
InChIKeyMOHWJNMCDDDHBV-UHFFFAOYSA-N
MW480.57 g/mol
LogP5.22
Rot. Bonds6

About 6-[4-(1,4-dioxaspiro[4.5]decan-8-ylmethyl)-5-nitro-2-propan-2-ylphenyl]-8-methoxy-7-methyl-[1,2,4]triazolo[1,5-a]pyridine

6-[4-(1,4-dioxaspiro[4.5]decan-8-ylmethyl)-5-nitro-2-propan-2-ylphenyl]-8-methoxy-7-methyl-[1,2,4]triazolo[1,5-a]pyridine (PubChem CID 167621944) has the molecular formula C26H32N4O5 and a molecular weight of 480.57 g/mol. Its IUPAC name is 6-[4-(1,4-dioxaspiro[4.5]decan-8-ylmethyl)-5-nitro-2-propan-2-ylphenyl]-8-methoxy-7-methyl-[1,2,4]triazolo[1,5-a]pyridine.

Molecular Properties

Compound Name6-[4-(1,4-dioxaspiro[4.5]decan-8-ylmethyl)-5-nitro-2-propan-2-ylphenyl]-8-methoxy-7-methyl-[1,2,4]triazolo[1,5-a]pyridine
PubChem CID167621944
Molecular FormulaC26H32N4O5
Molecular Weight480.57 g/mol
Exact Mass480.24
IUPAC Name6-[4-(1,4-dioxaspiro[4.5]decan-8-ylmethyl)-5-nitro-2-propan-2-ylphenyl]-8-methoxy-7-methyl-[1,2,4]triazolo[1,5-a]pyridine
SMILESCOc1c(C)c(-c2cc([N+](=O)[O-])c(CC3CCC4(CC3)OCCO4)cc2C(C)C)cn2ncnc12
InChIInChI=1S/C26H32N4O5/c1-16(2)20-12-19(11-18-5-7-26(8-6-18)34-9-10-35-26)23(30(31)32)13-21(20)22-14-29-25(27-15-28-29)24(33-4)17(22)3/h12-16,18H,5-11H2,1-4H3
InChIKeyMOHWJNMCDDDHBV-UHFFFAOYSA-N
XLogP5.22
TPSA101.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.57
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-[4-(1,4-dioxaspiro[4.5]decan-8-ylmethyl)-5-nitro-2-propan-2-ylphenyl]-8-methoxy-7-methyl-[1,2,4]triazolo[1,5-a]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(1,4-dioxaspiro[4.5]decan-8-ylmethyl)-5-nitro-2-propan-2-ylphenyl]-8-methoxy-7-methyl-[1,2,4]triazolo[1,5-a]pyridine?
The IUPAC name of 6-[4-(1,4-dioxaspiro[4.5]decan-8-ylmethyl)-5-nitro-2-propan-2-ylphenyl]-8-methoxy-7-methyl-[1,2,4]triazolo[1,5-a]pyridine (CID 167621944) is 6-[4-(1,4-dioxaspiro[4.5]decan-8-ylmethyl)-5-nitro-2-propan-2-ylphenyl]-8-methoxy-7-methyl-[1,2,4]triazolo[1,5-a]pyridine.
What is the SMILES notation for 6-[4-(1,4-dioxaspiro[4.5]decan-8-ylmethyl)-5-nitro-2-propan-2-ylphenyl]-8-methoxy-7-methyl-[1,2,4]triazolo[1,5-a]pyridine?
The canonical SMILES for 6-[4-(1,4-dioxaspiro[4.5]decan-8-ylmethyl)-5-nitro-2-propan-2-ylphenyl]-8-methoxy-7-methyl-[1,2,4]triazolo[1,5-a]pyridine is COc1c(C)c(-c2cc([N+](=O)[O-])c(CC3CCC4(CC3)OCCO4)cc2C(C)C)cn2ncnc12.
What is the InChIKey of 6-[4-(1,4-dioxaspiro[4.5]decan-8-ylmethyl)-5-nitro-2-propan-2-ylphenyl]-8-methoxy-7-methyl-[1,2,4]triazolo[1,5-a]pyridine?
The InChIKey is MOHWJNMCDDDHBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O5/c1-16(2)20-12-19(11-18-5-7-26(8-6-18)34-9-10-35-26)23(30(31)32)13-21(20)22-14-29-25(27-15-28-29)24(33-4)17(22)3/h12-16,18H,5-11H2,1-4H3.
What are the key properties of 6-[4-(1,4-dioxaspiro[4.5]decan-8-ylmethyl)-5-nitro-2-propan-2-ylphenyl]-8-methoxy-7-methyl-[1,2,4]triazolo[1,5-a]pyridine?
6-[4-(1,4-dioxaspiro[4.5]decan-8-ylmethyl)-5-nitro-2-propan-2-ylphenyl]-8-methoxy-7-methyl-[1,2,4]triazolo[1,5-a]pyridine has a molecular weight of 480.57 g/mol, XLogP of 5.22, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(1,4-dioxaspiro[4.5]decan-8-ylmethyl)-5-nitro-2-propan-2-ylphenyl]-8-methoxy-7-methyl-[1,2,4]triazolo[1,5-a]pyridine is sourced from PubChem (CID 167621944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).