tert-butyl (1R,5S)-6-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;dichloromethane;(1R,5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid;[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methanamine

C51H72Cl2N8O7 — CID 157241886

IUPACtert-butyl (1R,5S)-6-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;dichloromethane;(1R,5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid;[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methanamine
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C(C(=O)O)[C@@H]2C1.CC(C)Cc1cc(CN)nn1-c1ccccc1.CC(C)Cc1cc(CNC(=O)C2[C@H]3CN(C(=O)OC(C)(C)C)C[C@@H]23)nn1-c1ccccc1.ClCCl
InChIInChI=1S/C25H34N4O3.C14H19N3.C11H17NO4.CH2Cl2/c1-16(2)11-19-12-17(27-29(19)18-9-7-6-8-10-18)13-26-23(30)22-20-14-28(15-21(20)22)24(31)32-25(3,4)5;1-11(2)8-14-9-12(10-15)16-17(14)13-6-4-3-5-7-13;1-11(2,3)16-10(15)12-4-6-7(5-12)8(6)9(13)14;2-1-3/h6-10,12,16,20-22H,11,13-15H2,1-5H3,(H,26,30);3-7,9,11H,8,10,15H2,1-2H3;6-8H,4-5H2,1-3H3,(H,13,14);1H2/t20-,21+,22?;;6-,7+,8?;
InChIKeyAVHSPVHJFCMPRW-SPFODGAVSA-N
MW980.09 g/mol
LogP8.93
Rot. Bonds11

About tert-butyl (1R,5S)-6-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;dichloromethane;(1R,5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid;[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methanamine

tert-butyl (1R,5S)-6-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;dichloromethane;(1R,5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid;[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methanamine (PubChem CID 157241886) has the molecular formula C51H72Cl2N8O7 and a molecular weight of 980.09 g/mol. Its IUPAC name is tert-butyl (1R,5S)-6-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;dichloromethane;(1R,5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid;[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methanamine.

Molecular Properties

Compound Nametert-butyl (1R,5S)-6-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;dichloromethane;(1R,5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid;[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methanamine
PubChem CID157241886
Molecular FormulaC51H72Cl2N8O7
Molecular Weight980.09 g/mol
Exact Mass978.49
IUPAC Nametert-butyl (1R,5S)-6-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;dichloromethane;(1R,5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid;[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methanamine
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C(C(=O)O)[C@@H]2C1.CC(C)Cc1cc(CN)nn1-c1ccccc1.CC(C)Cc1cc(CNC(=O)C2[C@H]3CN(C(=O)OC(C)(C)C)C[C@@H]23)nn1-c1ccccc1.ClCCl
InChIInChI=1S/C25H34N4O3.C14H19N3.C11H17NO4.CH2Cl2/c1-16(2)11-19-12-17(27-29(19)18-9-7-6-8-10-18)13-26-23(30)22-20-14-28(15-21(20)22)24(31)32-25(3,4)5;1-11(2)8-14-9-12(10-15)16-17(14)13-6-4-3-5-7-13;1-11(2,3)16-10(15)12-4-6-7(5-12)8(6)9(13)14;2-1-3/h6-10,12,16,20-22H,11,13-15H2,1-5H3,(H,26,30);3-7,9,11H,8,10,15H2,1-2H3;6-8H,4-5H2,1-3H3,(H,13,14);1H2/t20-,21+,22?;;6-,7+,8?;
InChIKeyAVHSPVHJFCMPRW-SPFODGAVSA-N
XLogP8.93
TPSA187.14 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500980.09
LogP ≤ 58.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze tert-butyl (1R,5S)-6-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;dichloromethane;(1R,5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid;[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5S)-6-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;dichloromethane;(1R,5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid;[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methanamine?
The IUPAC name of tert-butyl (1R,5S)-6-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;dichloromethane;(1R,5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid;[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methanamine (CID 157241886) is tert-butyl (1R,5S)-6-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;dichloromethane;(1R,5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid;[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methanamine.
What is the SMILES notation for tert-butyl (1R,5S)-6-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;dichloromethane;(1R,5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid;[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methanamine?
The canonical SMILES for tert-butyl (1R,5S)-6-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;dichloromethane;(1R,5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid;[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methanamine is CC(C)(C)OC(=O)N1C[C@@H]2C(C(=O)O)[C@@H]2C1.CC(C)Cc1cc(CN)nn1-c1ccccc1.CC(C)Cc1cc(CNC(=O)C2[C@H]3CN(C(=O)OC(C)(C)C)C[C@@H]23)nn1-c1ccccc1.ClCCl.
What is the InChIKey of tert-butyl (1R,5S)-6-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;dichloromethane;(1R,5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid;[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methanamine?
The InChIKey is AVHSPVHJFCMPRW-SPFODGAVSA-N. The full InChI is InChI=1S/C25H34N4O3.C14H19N3.C11H17NO4.CH2Cl2/c1-16(2)11-19-12-17(27-29(19)18-9-7-6-8-10-18)13-26-23(30)22-20-14-28(15-21(20)22)24(31)32-25(3,4)5;1-11(2)8-14-9-12(10-15)16-17(14)13-6-4-3-5-7-13;1-11(2,3)16-10(15)12-4-6-7(5-12)8(6)9(13)14;2-1-3/h6-10,12,16,20-22H,11,13-15H2,1-5H3,(H,26,30);3-7,9,11H,8,10,15H2,1-2H3;6-8H,4-5H2,1-3H3,(H,13,14);1H2/t20-,21+,22?;;6-,7+,8?;.
What are the key properties of tert-butyl (1R,5S)-6-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;dichloromethane;(1R,5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid;[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methanamine?
tert-butyl (1R,5S)-6-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;dichloromethane;(1R,5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid;[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methanamine has a molecular weight of 980.09 g/mol, XLogP of 8.93, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,5S)-6-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;dichloromethane;(1R,5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid;[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methanamine is sourced from PubChem (CID 157241886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).