N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]-3-(2-phenylacetyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide

C28H32N4O2 — CID 86292750

IUPACN-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]-3-(2-phenylacetyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide
SMILESCC(C)Cc1cc(CNC(=O)C2C3CN(C(=O)Cc4ccccc4)CC32)nn1-c1ccccc1
InChIInChI=1S/C28H32N4O2/c1-19(2)13-23-15-21(30-32(23)22-11-7-4-8-12-22)16-29-28(34)27-24-17-31(18-25(24)27)26(33)14-20-9-5-3-6-10-20/h3-12,15,19,24-25,27H,13-14,16-18H2,1-2H3,(H,29,34)
InChIKeyHHBXZUNQLWOTOK-UHFFFAOYSA-N
MW456.59 g/mol
LogP3.63
Rot. Bonds8

About N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]-3-(2-phenylacetyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide

N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]-3-(2-phenylacetyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide (PubChem CID 86292750) has the molecular formula C28H32N4O2 and a molecular weight of 456.59 g/mol. Its IUPAC name is N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]-3-(2-phenylacetyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide.

Molecular Properties

Compound NameN-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]-3-(2-phenylacetyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide
PubChem CID86292750
Molecular FormulaC28H32N4O2
Molecular Weight456.59 g/mol
Exact Mass456.25
IUPAC NameN-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]-3-(2-phenylacetyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide
SMILESCC(C)Cc1cc(CNC(=O)C2C3CN(C(=O)Cc4ccccc4)CC32)nn1-c1ccccc1
InChIInChI=1S/C28H32N4O2/c1-19(2)13-23-15-21(30-32(23)22-11-7-4-8-12-22)16-29-28(34)27-24-17-31(18-25(24)27)26(33)14-20-9-5-3-6-10-20/h3-12,15,19,24-25,27H,13-14,16-18H2,1-2H3,(H,29,34)
InChIKeyHHBXZUNQLWOTOK-UHFFFAOYSA-N
XLogP3.63
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]-3-(2-phenylacetyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide?
The IUPAC name of N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]-3-(2-phenylacetyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide (CID 86292750) is N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]-3-(2-phenylacetyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide.
What is the SMILES notation for N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]-3-(2-phenylacetyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide?
The canonical SMILES for N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]-3-(2-phenylacetyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide is CC(C)Cc1cc(CNC(=O)C2C3CN(C(=O)Cc4ccccc4)CC32)nn1-c1ccccc1.
What is the InChIKey of N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]-3-(2-phenylacetyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide?
The InChIKey is HHBXZUNQLWOTOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O2/c1-19(2)13-23-15-21(30-32(23)22-11-7-4-8-12-22)16-29-28(34)27-24-17-31(18-25(24)27)26(33)14-20-9-5-3-6-10-20/h3-12,15,19,24-25,27H,13-14,16-18H2,1-2H3,(H,29,34).
What are the key properties of N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]-3-(2-phenylacetyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide?
N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]-3-(2-phenylacetyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide has a molecular weight of 456.59 g/mol, XLogP of 3.63, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]-3-(2-phenylacetyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide is sourced from PubChem (CID 86292750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).