2,5-dimethyl-N-[[8-[(4-phenylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]pyrazole-3-carboxamide

C28H34N4O2 — CID 45166287

IUPAC2,5-dimethyl-N-[[8-[(4-phenylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]pyrazole-3-carboxamide
SMILESCc1cc(C(=O)NCC2CCC3(CCN(Cc4ccc(-c5ccccc5)cc4)CC3)O2)n(C)n1
InChIInChI=1S/C28H34N4O2/c1-21-18-26(31(2)30-21)27(33)29-19-25-12-13-28(34-25)14-16-32(17-15-28)20-22-8-10-24(11-9-22)23-6-4-3-5-7-23/h3-11,18,25H,12-17,19-20H2,1-2H3,(H,29,33)
InChIKeyQRYAIDHPOPAKIS-UHFFFAOYSA-N
MW458.61 g/mol
LogP4.34
Rot. Bonds6

About 2,5-dimethyl-N-[[8-[(4-phenylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]pyrazole-3-carboxamide

2,5-dimethyl-N-[[8-[(4-phenylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]pyrazole-3-carboxamide (PubChem CID 45166287) has the molecular formula C28H34N4O2 and a molecular weight of 458.61 g/mol. Its IUPAC name is 2,5-dimethyl-N-[[8-[(4-phenylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name2,5-dimethyl-N-[[8-[(4-phenylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]pyrazole-3-carboxamide
PubChem CID45166287
Molecular FormulaC28H34N4O2
Molecular Weight458.61 g/mol
Exact Mass458.27
IUPAC Name2,5-dimethyl-N-[[8-[(4-phenylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]pyrazole-3-carboxamide
SMILESCc1cc(C(=O)NCC2CCC3(CCN(Cc4ccc(-c5ccccc5)cc4)CC3)O2)n(C)n1
InChIInChI=1S/C28H34N4O2/c1-21-18-26(31(2)30-21)27(33)29-19-25-12-13-28(34-25)14-16-32(17-15-28)20-22-8-10-24(11-9-22)23-6-4-3-5-7-23/h3-11,18,25H,12-17,19-20H2,1-2H3,(H,29,33)
InChIKeyQRYAIDHPOPAKIS-UHFFFAOYSA-N
XLogP4.34
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.61
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-N-[[8-[(4-phenylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]pyrazole-3-carboxamide?
The IUPAC name of 2,5-dimethyl-N-[[8-[(4-phenylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]pyrazole-3-carboxamide (CID 45166287) is 2,5-dimethyl-N-[[8-[(4-phenylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]pyrazole-3-carboxamide.
What is the SMILES notation for 2,5-dimethyl-N-[[8-[(4-phenylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]pyrazole-3-carboxamide?
The canonical SMILES for 2,5-dimethyl-N-[[8-[(4-phenylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]pyrazole-3-carboxamide is Cc1cc(C(=O)NCC2CCC3(CCN(Cc4ccc(-c5ccccc5)cc4)CC3)O2)n(C)n1.
What is the InChIKey of 2,5-dimethyl-N-[[8-[(4-phenylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]pyrazole-3-carboxamide?
The InChIKey is QRYAIDHPOPAKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O2/c1-21-18-26(31(2)30-21)27(33)29-19-25-12-13-28(34-25)14-16-32(17-15-28)20-22-8-10-24(11-9-22)23-6-4-3-5-7-23/h3-11,18,25H,12-17,19-20H2,1-2H3,(H,29,33).
What are the key properties of 2,5-dimethyl-N-[[8-[(4-phenylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]pyrazole-3-carboxamide?
2,5-dimethyl-N-[[8-[(4-phenylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]pyrazole-3-carboxamide has a molecular weight of 458.61 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-N-[[8-[(4-phenylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 45166287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).