(1S,5R)-3-[(2,2-dimethyloxan-4-yl)methyl]-N-[(5-methylpyrazin-2-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide

C20H30N4O2 — CID 56909307

IUPAC(1S,5R)-3-[(2,2-dimethyloxan-4-yl)methyl]-N-[(5-methylpyrazin-2-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
SMILESCc1cnc(CNC(=O)C2[C@H]3CN(CC4CCOC(C)(C)C4)C[C@@H]23)cn1
InChIInChI=1S/C20H30N4O2/c1-13-7-22-15(8-21-13)9-23-19(25)18-16-11-24(12-17(16)18)10-14-4-5-26-20(2,3)6-14/h7-8,14,16-18H,4-6,9-12H2,1-3H3,(H,23,25)/t14?,16-,17+,18?
InChIKeyHGTHOUHJXHWWRY-JGAFYBCUSA-N
MW358.49 g/mol
LogP1.78
Rot. Bonds5

About (1S,5R)-3-[(2,2-dimethyloxan-4-yl)methyl]-N-[(5-methylpyrazin-2-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide

(1S,5R)-3-[(2,2-dimethyloxan-4-yl)methyl]-N-[(5-methylpyrazin-2-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide (PubChem CID 56909307) has the molecular formula C20H30N4O2 and a molecular weight of 358.49 g/mol. Its IUPAC name is (1S,5R)-3-[(2,2-dimethyloxan-4-yl)methyl]-N-[(5-methylpyrazin-2-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide.

Molecular Properties

Compound Name(1S,5R)-3-[(2,2-dimethyloxan-4-yl)methyl]-N-[(5-methylpyrazin-2-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
PubChem CID56909307
Molecular FormulaC20H30N4O2
Molecular Weight358.49 g/mol
Exact Mass358.24
IUPAC Name(1S,5R)-3-[(2,2-dimethyloxan-4-yl)methyl]-N-[(5-methylpyrazin-2-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
SMILESCc1cnc(CNC(=O)C2[C@H]3CN(CC4CCOC(C)(C)C4)C[C@@H]23)cn1
InChIInChI=1S/C20H30N4O2/c1-13-7-22-15(8-21-13)9-23-19(25)18-16-11-24(12-17(16)18)10-14-4-5-26-20(2,3)6-14/h7-8,14,16-18H,4-6,9-12H2,1-3H3,(H,23,25)/t14?,16-,17+,18?
InChIKeyHGTHOUHJXHWWRY-JGAFYBCUSA-N
XLogP1.78
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[(2,2-dimethyloxan-4-yl)methyl]-N-[(5-methylpyrazin-2-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide?
The IUPAC name of (1S,5R)-3-[(2,2-dimethyloxan-4-yl)methyl]-N-[(5-methylpyrazin-2-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide (CID 56909307) is (1S,5R)-3-[(2,2-dimethyloxan-4-yl)methyl]-N-[(5-methylpyrazin-2-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide.
What is the SMILES notation for (1S,5R)-3-[(2,2-dimethyloxan-4-yl)methyl]-N-[(5-methylpyrazin-2-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide?
The canonical SMILES for (1S,5R)-3-[(2,2-dimethyloxan-4-yl)methyl]-N-[(5-methylpyrazin-2-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide is Cc1cnc(CNC(=O)C2[C@H]3CN(CC4CCOC(C)(C)C4)C[C@@H]23)cn1.
What is the InChIKey of (1S,5R)-3-[(2,2-dimethyloxan-4-yl)methyl]-N-[(5-methylpyrazin-2-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide?
The InChIKey is HGTHOUHJXHWWRY-JGAFYBCUSA-N. The full InChI is InChI=1S/C20H30N4O2/c1-13-7-22-15(8-21-13)9-23-19(25)18-16-11-24(12-17(16)18)10-14-4-5-26-20(2,3)6-14/h7-8,14,16-18H,4-6,9-12H2,1-3H3,(H,23,25)/t14?,16-,17+,18?.
What are the key properties of (1S,5R)-3-[(2,2-dimethyloxan-4-yl)methyl]-N-[(5-methylpyrazin-2-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide?
(1S,5R)-3-[(2,2-dimethyloxan-4-yl)methyl]-N-[(5-methylpyrazin-2-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide has a molecular weight of 358.49 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-[(2,2-dimethyloxan-4-yl)methyl]-N-[(5-methylpyrazin-2-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide is sourced from PubChem (CID 56909307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).